12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one

C20H28O2 — CID 85366146

IUPAC12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
SMILESC=C1CC23CCC4C5(C)CCCC4(COC5=O)C2CCC1C3
InChIInChI=1S/C20H28O2/c1-13-10-19-9-6-15-18(2)7-3-8-20(15,12-22-17(18)21)16(19)5-4-14(13)11-19/h14-16H,1,3-12H2,2H3
InChIKeyWKWLFWIGUZQCQG-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.49
Rot. Bonds

About 12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one

12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one (PubChem CID 85366146) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one.

Molecular Properties

Compound Name12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
PubChem CID85366146
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
SMILESC=C1CC23CCC4C5(C)CCCC4(COC5=O)C2CCC1C3
InChIInChI=1S/C20H28O2/c1-13-10-19-9-6-15-18(2)7-3-8-20(15,12-22-17(18)21)16(19)5-4-14(13)11-19/h14-16H,1,3-12H2,2H3
InChIKeyWKWLFWIGUZQCQG-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one with MolForge

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Related Compounds

(1R,6R,8S,12S)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 146157066
6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one
CID 163019708
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 529648
(1R,4S,9S,10S,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 90946998
(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
CID 18502822
6-hydroxy-5,6,8,12-tetramethyl-14-oxatetracyclo[10.3.3.01,11.02,8]octadecan-13-one
CID 162818711
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 143402322

Frequently Asked Questions

What is the IUPAC name of 12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one?
The IUPAC name of 12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one (CID 85366146) is 12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one.
What is the SMILES notation for 12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one?
The canonical SMILES for 12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one is C=C1CC23CCC4C5(C)CCCC4(COC5=O)C2CCC1C3.
What is the InChIKey of 12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one?
The InChIKey is WKWLFWIGUZQCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-13-10-19-9-6-15-18(2)7-3-8-20(15,12-22-17(18)21)16(19)5-4-14(13)11-19/h14-16H,1,3-12H2,2H3.
What are the key properties of 12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one?
12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one has a molecular weight of 300.44 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one is sourced from PubChem (CID 85366146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).