(3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one

C20H28O — CID 164675719

IUPAC(3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one
SMILESCC1=C2C[C@]3(C)CC(=O)C(C(C)C)=C3C/C=C(/C)[C@@H]2CC1
InChIInChI=1S/C20H28O/c1-12(2)19-17-9-7-13(3)15-8-6-14(4)16(15)10-20(17,5)11-18(19)21/h7,12,15H,6,8-11H2,1-5H3/b13-7-/t15-,20+/m0/s1
InChIKeyNVTOYNKKDQAWMM-GBLUPTFBSA-N
MW284.44 g/mol
LogP5.38
Rot. Bonds1

About (3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one

(3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one (PubChem CID 164675719) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one.

Molecular Properties

Compound Name(3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one
PubChem CID164675719
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one
SMILESCC1=C2C[C@]3(C)CC(=O)C(C(C)C)=C3C/C=C(/C)[C@@H]2CC1
InChIInChI=1S/C20H28O/c1-12(2)19-17-9-7-13(3)15-8-6-14(4)16(15)10-20(17,5)11-18(19)21/h7,12,15H,6,8-11H2,1-5H3/b13-7-/t15-,20+/m0/s1
InChIKeyNVTOYNKKDQAWMM-GBLUPTFBSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one with MolForge

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Launch Full Analysis

Related Compounds

(9Z)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione
CID 11120133
(3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione
CID 44567222
(1S,2E,5S,6S,9R,11E)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,15-triene
CID 162422405
(1Z,5R,6Z,9S)-2,6,10,10-tetramethylbicyclo[7.2.0]undeca-1,6-dien-5-ol
CID 91750370
(1aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene
CID 91749827
(5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene
CID 162999007
(1R,7R,9S,10R,13R,14R,17S,18S)-18-hydroxy-7,10,14-trimethyl-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadec-3-en-5-one
CID 134960861
3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 14355827
(3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol
CID 163186017
(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 4-nitrobenzoate
CID 3125188
3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one
CID 145081980
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11791030

Frequently Asked Questions

What is the IUPAC name of (3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one?
The IUPAC name of (3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one (CID 164675719) is (3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one.
What is the SMILES notation for (3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one?
The canonical SMILES for (3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one is CC1=C2C[C@]3(C)CC(=O)C(C(C)C)=C3C/C=C(/C)[C@@H]2CC1.
What is the InChIKey of (3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one?
The InChIKey is NVTOYNKKDQAWMM-GBLUPTFBSA-N. The full InChI is InChI=1S/C20H28O/c1-12(2)19-17-9-7-13(3)15-8-6-14(4)16(15)10-20(17,5)11-18(19)21/h7,12,15H,6,8-11H2,1-5H3/b13-7-/t15-,20+/m0/s1.
What are the key properties of (3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one?
(3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one has a molecular weight of 284.44 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6,9-trien-5-one is sourced from PubChem (CID 164675719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).