4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one

C18H26O2 — CID 20762822

IUPAC4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
SMILESCC1C(C)C2CC1C1C3CC(C21)C1C3C(=O)OC1(C)C
InChIInChI=1S/C18H26O2/c1-7-8(2)10-5-9(7)13-11-6-12(14(10)13)16-15(11)17(19)20-18(16,3)4/h7-16H,5-6H2,1-4H3
InChIKeyJIKDAEAWNNLDGF-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.36
Rot. Bonds

About 4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one

4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one (PubChem CID 20762822) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one.

Molecular Properties

Compound Name4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
PubChem CID20762822
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
SMILESCC1C(C)C2CC1C1C3CC(C21)C1C3C(=O)OC1(C)C
InChIInChI=1S/C18H26O2/c1-7-8(2)10-5-9(7)13-11-6-12(14(10)13)16-15(11)17(19)20-18(16,3)4/h7-16H,5-6H2,1-4H3
InChIKeyJIKDAEAWNNLDGF-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one with MolForge

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Related Compounds

9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one
CID 21351580
4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 23550710
4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione;8,9-dimethyltricyclo[5.2.1.02,6]decane-3,5-dione
CID 160529368
5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 21049883
(1R)-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 129309288
(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 122493559
4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
CID 23600006
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
8-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21356932
5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 146326876
2,2-dimethyl-5-[(1R,2S,3S,5R,6R,7S,8R,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione
CID 124763840
2,2-dimethyl-5-[(1R,2R,3S,5R,6R,7R,8S,9R,10R)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl]-1,3-dioxane-4,6-dione
CID 99844914

Frequently Asked Questions

What is the IUPAC name of 4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
The IUPAC name of 4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one (CID 20762822) is 4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one.
What is the SMILES notation for 4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
The canonical SMILES for 4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one is CC1C(C)C2CC1C1C3CC(C21)C1C3C(=O)OC1(C)C.
What is the InChIKey of 4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
The InChIKey is JIKDAEAWNNLDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-7-8(2)10-5-9(7)13-11-6-12(14(10)13)16-15(11)17(19)20-18(16,3)4/h7-16H,5-6H2,1-4H3.
What are the key properties of 4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one?
4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one has a molecular weight of 274.40 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one is sourced from PubChem (CID 20762822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).