(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one

C20H30O — CID 155561752

IUPAC(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one
SMILESC=C1CC[C@H]2/C(C)=C\C[C@@H]3[C@H](C(C)C)CC(=O)[C@@]3(C)C[C@@H]12
InChIInChI=1S/C20H30O/c1-12(2)16-10-19(21)20(5)11-17-14(4)6-8-15(17)13(3)7-9-18(16)20/h7,12,15-18H,4,6,8-11H2,1-3,5H3/b13-7-/t15-,16-,17-,18+,20-/m0/s1
InChIKeyCJYSHXOWQJASKY-OPZMZFLOSA-N
MW286.46 g/mol
LogP5.18
Rot. Bonds1

About (1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one

(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one (PubChem CID 155561752) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one.

Molecular Properties

Compound Name(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one
PubChem CID155561752
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one
SMILESC=C1CC[C@H]2/C(C)=C\C[C@@H]3[C@H](C(C)C)CC(=O)[C@@]3(C)C[C@@H]12
InChIInChI=1S/C20H30O/c1-12(2)16-10-19(21)20(5)11-17-14(4)6-8-15(17)13(3)7-9-18(16)20/h7,12,15-18H,4,6,8-11H2,1-3,5H3/b13-7-/t15-,16-,17-,18+,20-/m0/s1
InChIKeyCJYSHXOWQJASKY-OPZMZFLOSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,6S,8S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene;(2S,6S,8S)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
CID 165035030
(4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
CID 162924579
(1R,5R,6E,9S,10S)-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undec-6-ene-5,10-diol
CID 163105865
(4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 637423
(1R,6S,7S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
CID 25245021
(2R,6R,8R)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
CID 163187113
(3aS,6aR,9aR,9bS)-6-methyl-9-methylidene-3,3a,4,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 101085406
(1R,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
CID 96843146
(3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 162880118
1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
CID 162973961
(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 14414551
(1S,6R,7R)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
CID 25244198

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one?
The IUPAC name of (1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one (CID 155561752) is (1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one.
What is the SMILES notation for (1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one?
The canonical SMILES for (1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one is C=C1CC[C@H]2/C(C)=C\C[C@@H]3[C@H](C(C)C)CC(=O)[C@@]3(C)C[C@@H]12.
What is the InChIKey of (1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one?
The InChIKey is CJYSHXOWQJASKY-OPZMZFLOSA-N. The full InChI is InChI=1S/C20H30O/c1-12(2)16-10-19(21)20(5)11-17-14(4)6-8-15(17)13(3)7-9-18(16)20/h7,12,15-18H,4,6,8-11H2,1-3,5H3/b13-7-/t15-,16-,17-,18+,20-/m0/s1.
What are the key properties of (1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one?
(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one has a molecular weight of 286.46 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one is sourced from PubChem (CID 155561752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).