(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one

C22H32O2 — CID 132561071

IUPAC(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one
SMILESCC1C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC=CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIInChI=1S/C22H32O2/c1-13-19-18(24-20(13)23)12-17-15-8-7-14-6-4-5-10-21(14,2)16(15)9-11-22(17,19)3/h4-5,13-19H,6-12H2,1-3H3/t13?,14-,15-,16+,17+,18+,19+,21+,22+/m1/s1
InChIKeyVKSNSWZVPKDTCA-WAZPUICASA-N
MW328.50 g/mol
LogP4.98
Rot. Bonds

About (1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one

(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one (PubChem CID 132561071) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one.

Molecular Properties

Compound Name(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one
PubChem CID132561071
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one
SMILESCC1C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC=CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIInChI=1S/C22H32O2/c1-13-19-18(24-20(13)23)12-17-15-8-7-14-6-4-5-10-21(14,2)16(15)9-11-22(17,19)3/h4-5,13-19H,6-12H2,1-3H3/t13?,14-,15-,16+,17+,18+,19+,21+,22+/m1/s1
InChIKeyVKSNSWZVPKDTCA-WAZPUICASA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one with MolForge

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Related Compounds

(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 127043922
16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 3994900
(1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one
CID 71770098
[(1R,2S,4S,7S,8R,9S,12S,13S,16R,18R)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 101432193
(5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54300933
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(16R)-16-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 59742804
(2S)-2-[(5S,8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 46872783
(5S,8S,9R,10S,13R,14R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 125028116
(5S,8R,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 15341697
(8S,9S,10S,13R,14S,16R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 54260042
[(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate
CID 164673660

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one?
The IUPAC name of (1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one (CID 132561071) is (1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one.
What is the SMILES notation for (1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one?
The canonical SMILES for (1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one is CC1C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC=CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12.
What is the InChIKey of (1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one?
The InChIKey is VKSNSWZVPKDTCA-WAZPUICASA-N. The full InChI is InChI=1S/C22H32O2/c1-13-19-18(24-20(13)23)12-17-15-8-7-14-6-4-5-10-21(14,2)16(15)9-11-22(17,19)3/h4-5,13-19H,6-12H2,1-3H3/t13?,14-,15-,16+,17+,18+,19+,21+,22+/m1/s1.
What are the key properties of (1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one?
(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one has a molecular weight of 328.50 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one is sourced from PubChem (CID 132561071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).