[(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol

C25H40O — CID 162976577

IUPAC[(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)C/C=C(/C)CC/C=C(\CO)CC[C@@H]3[C@@H]12
InChIInChI=1S/C25H40O/c1-18(2)21-12-14-25(5)16-15-24(4)13-11-19(3)7-6-8-20(17-26)9-10-22(24)23(21)25/h8,11,21-23,26H,1,6-7,9-10,12-17H2,2-5H3/b19-11-,20-8-/t21-,22+,23+,24+,25+/m0/s1
InChIKeyDCNGLOIOZYSSRI-SAILUHJUSA-N
MW356.59 g/mol
LogP6.84
Rot. Bonds2

About [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol

[(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol (PubChem CID 162976577) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol.

Molecular Properties

Compound Name[(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol
PubChem CID162976577
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Name[(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)C/C=C(/C)CC/C=C(\CO)CC[C@@H]3[C@@H]12
InChIInChI=1S/C25H40O/c1-18(2)21-12-14-25(5)16-15-24(4)13-11-19(3)7-6-8-20(17-26)9-10-22(24)23(21)25/h8,11,21-23,26H,1,6-7,9-10,12-17H2,2-5H3/b19-11-,20-8-/t21-,22+,23+,24+,25+/m0/s1
InChIKeyDCNGLOIOZYSSRI-SAILUHJUSA-N
XLogP6.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol with MolForge

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Related Compounds

[(1S,3aR,5E,9E,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 70675881
(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one
CID 177418332
(3R,5aR,10bR)-5a,8,10b-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,10a-decahydrocyclohepta[e]indene
CID 140875681
(1S,4S,6S,9E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 10541394
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884
(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one
CID 125181476
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 51040053
(1S,3S,5S,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 23247436
[(1S,4Z,9S)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undec-4-enyl]methanol
CID 91753476
(1R,3Z,7E,11R,12R,15S,16R)-1,8,12-trimethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene-4-carbaldehyde
CID 102515251
(5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-11-ol
CID 164666008
2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol
CID 14193944

Frequently Asked Questions

What is the IUPAC name of [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol?
The IUPAC name of [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol (CID 162976577) is [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol.
What is the SMILES notation for [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol?
The canonical SMILES for [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol is C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)C/C=C(/C)CC/C=C(\CO)CC[C@@H]3[C@@H]12.
What is the InChIKey of [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol?
The InChIKey is DCNGLOIOZYSSRI-SAILUHJUSA-N. The full InChI is InChI=1S/C25H40O/c1-18(2)21-12-14-25(5)16-15-24(4)13-11-19(3)7-6-8-20(17-26)9-10-22(24)23(21)25/h8,11,21-23,26H,1,6-7,9-10,12-17H2,2-5H3/b19-11-,20-8-/t21-,22+,23+,24+,25+/m0/s1.
What are the key properties of [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol?
[(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol has a molecular weight of 356.59 g/mol, XLogP of 6.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3Z,7Z,11R,12R,13R,16R)-1,4,16-trimethyl-13-prop-1-en-2-yl-8-tricyclo[9.7.0.012,16]octadeca-3,7-dienyl]methanol is sourced from PubChem (CID 162976577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).