5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one

C89H132O11 — CID 158639402

IUPAC5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
SMILESCC(C)(C)C1C(CO)C2CC1C1C3CC(C4COC(=O)C43)C21.CC(C)(C)C1CC2CC1C1C3CC(C4C(=O)OCC34)C21.CC(C)(C)C1CC2CC1C1C3CC(C4COC(=O)C43)C21.CC1C2CC(C1C(C)(C)C)C1(CCOC1=O)C2.CC1C2CC(C3C4CC(C5COC(=O)C54)C23)C1C(C)(C)C
InChIInChI=1S/C19H28O3.C19H28O2.2C18H26O2.C15H24O2/c1-19(2,3)17-11-5-8(12(17)6-20)14-9-4-10(15(11)14)16-13(9)7-22-18(16)21;1-8-9-5-12(17(8)19(2,3)4)15-11-6-10(14(9)15)13-7-21-18(20)16(11)13;1-18(2,3)13-5-8-4-10(13)15-9-6-11(14(8)15)16-12(9)7-20-17(16)19;1-18(2,3)13-5-8-4-10(13)15-11-6-9(14(8)15)12-7-20-17(19)16(11)12;1-9-10-7-11(12(9)14(2,3)4)15(8-10)5-6-17-13(15)16/h8-17,20H,4-7H2,1-3H3;8-17H,5-7H2,1-4H3;2*8-16H,4-7H2,1-3H3;9-12H,5-8H2,1-4H3
InChIKeyIAEKIQHWPQONDH-UHFFFAOYSA-N
MW1378.02 g/mol
LogP16.16
Rot. Bonds1

About 5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one

5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one (PubChem CID 158639402) has the molecular formula C89H132O11 and a molecular weight of 1378.02 g/mol. Its IUPAC name is 5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one.

Molecular Properties

Compound Name5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
PubChem CID158639402
Molecular FormulaC89H132O11
Molecular Weight1378.02 g/mol
Exact Mass1376.98
IUPAC Name5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
SMILESCC(C)(C)C1C(CO)C2CC1C1C3CC(C4COC(=O)C43)C21.CC(C)(C)C1CC2CC1C1C3CC(C4C(=O)OCC34)C21.CC(C)(C)C1CC2CC1C1C3CC(C4COC(=O)C43)C21.CC1C2CC(C1C(C)(C)C)C1(CCOC1=O)C2.CC1C2CC(C3C4CC(C5COC(=O)C54)C23)C1C(C)(C)C
InChIInChI=1S/C19H28O3.C19H28O2.2C18H26O2.C15H24O2/c1-19(2,3)17-11-5-8(12(17)6-20)14-9-4-10(15(11)14)16-13(9)7-22-18(16)21;1-8-9-5-12(17(8)19(2,3)4)15-11-6-10(14(9)15)13-7-21-18(20)16(11)13;1-18(2,3)13-5-8-4-10(13)15-9-6-11(14(8)15)16-12(9)7-20-17(16)19;1-18(2,3)13-5-8-4-10(13)15-11-6-9(14(8)15)12-7-20-17(19)16(11)12;1-9-10-7-11(12(9)14(2,3)4)15(8-10)5-6-17-13(15)16/h8-17,20H,4-7H2,1-3H3;8-17H,5-7H2,1-4H3;2*8-16H,4-7H2,1-3H3;9-12H,5-8H2,1-4H3
InChIKeyIAEKIQHWPQONDH-UHFFFAOYSA-N
XLogP16.16
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.02
LogP ≤ 516.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one with MolForge

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Related Compounds

methane;(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(5'-methyl-2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(10-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylbutanoate;(2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methylbutanoate
CID 157480572
(3R)-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 166653902
(1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one
CID 129013855
10'-hydroxyspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one
CID 90266543
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888766
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) propanoate
CID 71001624
5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 146326876
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate
CID 58667668
6-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 149140833
(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate
CID 157067890
8,9-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;9-ethoxy-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;9-methoxy-8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;8-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;9-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;6-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 158794699
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21349242

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
The IUPAC name of 5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one (CID 158639402) is 5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one.
What is the SMILES notation for 5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
The canonical SMILES for 5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one is CC(C)(C)C1C(CO)C2CC1C1C3CC(C4COC(=O)C43)C21.CC(C)(C)C1CC2CC1C1C3CC(C4C(=O)OCC34)C21.CC(C)(C)C1CC2CC1C1C3CC(C4COC(=O)C43)C21.CC1C2CC(C1C(C)(C)C)C1(CCOC1=O)C2.CC1C2CC(C3C4CC(C5COC(=O)C54)C23)C1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
The InChIKey is IAEKIQHWPQONDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3.C19H28O2.2C18H26O2.C15H24O2/c1-19(2,3)17-11-5-8(12(17)6-20)14-9-4-10(15(11)14)16-13(9)7-22-18(16)21;1-8-9-5-12(17(8)19(2,3)4)15-11-6-10(14(9)15)13-7-21-18(20)16(11)13;1-18(2,3)13-5-8-4-10(13)15-9-6-11(14(8)15)16-12(9)7-20-17(16)19;1-18(2,3)13-5-8-4-10(13)15-11-6-9(14(8)15)12-7-20-17(19)16(11)12;1-9-10-7-11(12(9)14(2,3)4)15(8-10)5-6-17-13(15)16/h8-17,20H,4-7H2,1-3H3;8-17H,5-7H2,1-4H3;2*8-16H,4-7H2,1-3H3;9-12H,5-8H2,1-4H3.
What are the key properties of 5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one has a molecular weight of 1378.02 g/mol, XLogP of 16.16, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(hydroxymethyl)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;6-tert-butyl-5-methylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;4-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;5-tert-butyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one is sourced from PubChem (CID 158639402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).