6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one

C20H28O2 — CID 163019708

IUPAC6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one
SMILESCC1=CC23CCC4C5(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/h10,14-16H,3-9,11-12H2,1-2H3
InChIKeyLZYWCFJWIAXXKP-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.49
Rot. Bonds

About 6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one

6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one (PubChem CID 163019708) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one.

Molecular Properties

Compound Name6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one
PubChem CID163019708
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one
SMILESCC1=CC23CCC4C5(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/h10,14-16H,3-9,11-12H2,1-2H3
InChIKeyLZYWCFJWIAXXKP-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 6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one with MolForge

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Related Compounds

12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 85366146
6-hydroxy-5,6,8,12-tetramethyl-14-oxatetracyclo[10.3.3.01,11.02,8]octadecan-13-one
CID 162818711
(4S,9S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
CID 6432491
(1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
CID 162958680
(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
(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
methyl 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 56664829
(14S,15R,19S)-10-hydroxy-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-trien-20-one
CID 134959023
(1S,5S,7R,11S)-6-[(2,5-dihydroxyphenyl)methyl]-5-hydroxy-5,7,11-trimethyl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-12-one
CID 24882708
(1S,11S)-5,5'-dihydroxy-5,7,11-trimethylspiro[13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-6,2'-3H-1-benzofuran]-12-one
CID 177487717
(1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
CID 163106572
2-[[(1S,2S,5S,6S,7R,10R,11R)-5-hydroxy-5,7,11-trimethyl-12-oxo-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-6-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 15977287

Frequently Asked Questions

What is the IUPAC name of 6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one?
The IUPAC name of 6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one (CID 163019708) is 6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one.
What is the SMILES notation for 6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one?
The canonical SMILES for 6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one is CC1=CC23CCC4C5(C)CCCC4(COC5=O)C2CCC1C3.
What is the InChIKey of 6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one?
The InChIKey is LZYWCFJWIAXXKP-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/h10,14-16H,3-9,11-12H2,1-2H3.
What are the key properties of 6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one?
6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-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 6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadec-6-en-13-one is sourced from PubChem (CID 163019708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).