(1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one

C16H22O2 — CID 129013855

IUPAC(1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one
SMILESCC1CC2CC1C1C3CC(C21)C1(CCOC1=O)C3
InChIInChI=1S/C16H22O2/c1-8-4-9-5-11(8)13-10-6-12(14(9)13)16(7-10)2-3-18-15(16)17/h8-14H,2-7H2,1H3
InChIKeyBONRRVYZIDKHTB-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.87
Rot. Bonds

About (1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one

(1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one (PubChem CID 129013855) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one.

Molecular Properties

Compound Name(1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one
PubChem CID129013855
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one
SMILESCC1CC2CC1C1C3CC(C21)C1(CCOC1=O)C3
InChIInChI=1S/C16H22O2/c1-8-4-9-5-11(8)13-10-6-12(14(9)13)16(7-10)2-3-18-15(16)17/h8-14H,2-7H2,1H3
InChIKeyBONRRVYZIDKHTB-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one with MolForge

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Related Compounds

10'-hydroxyspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one
CID 90266543
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
(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
(3R)-4-methyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 166653902
ethane;4-methyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 91205881
spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,5-dione;tetramethylsilane
CID 90710044
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;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-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-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methylbutanoate
CID 158022832
(5R,10R)-10-methyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 97305435
(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
5-triethoxysilylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 140788501
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
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate
CID 20731202

Frequently Asked Questions

What is the IUPAC name of (1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one?
The IUPAC name of (1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one (CID 129013855) is (1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one.
What is the SMILES notation for (1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one?
The canonical SMILES for (1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one is CC1CC2CC1C1C3CC(C21)C1(CCOC1=O)C3.
What is the InChIKey of (1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one?
The InChIKey is BONRRVYZIDKHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-8-4-9-5-11(8)13-10-6-12(14(9)13)16(7-10)2-3-18-15(16)17/h8-14H,2-7H2,1H3.
What are the key properties of (1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one?
(1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R)-9'-methylspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one is sourced from PubChem (CID 129013855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).