(E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol

C25H38O — CID 162991674

IUPAC(E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol
SMILESC=C1CC[C@@H]([C@@H](C)CC/C=C(\C)CO)[C@H]2[C@@H]1CCC1=CCCC(=C)[C@H]2C1
InChIInChI=1S/C25H38O/c1-17(16-26)7-5-8-18(2)22-13-11-20(4)23-14-12-21-10-6-9-19(3)24(15-21)25(22)23/h7,10,18,22-26H,3-6,8-9,11-16H2,1-2H3/b17-7+/t18-,22-,23+,24+,25-/m0/s1
InChIKeyUTURTWRYGLGHFA-GUOXXBHWSA-N
MW354.58 g/mol
LogP6.62
Rot. Bonds5

About (E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol

(E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol (PubChem CID 162991674) has the molecular formula C25H38O and a molecular weight of 354.58 g/mol. Its IUPAC name is (E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol.

Molecular Properties

Compound Name(E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol
PubChem CID162991674
Molecular FormulaC25H38O
Molecular Weight354.58 g/mol
Exact Mass354.29
IUPAC Name(E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol
SMILESC=C1CC[C@@H]([C@@H](C)CC/C=C(\C)CO)[C@H]2[C@@H]1CCC1=CCCC(=C)[C@H]2C1
InChIInChI=1S/C25H38O/c1-17(16-26)7-5-8-18(2)22-13-11-20(4)23-14-12-21-10-6-9-19(3)24(15-21)25(22)23/h7,10,18,22-26H,3-6,8-9,11-16H2,1-2H3/b17-7+/t18-,22-,23+,24+,25-/m0/s1
InChIKeyUTURTWRYGLGHFA-GUOXXBHWSA-N
XLogP6.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol with MolForge

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Related Compounds

6-(2,10-dimethyl-13-methylidene-3-oxatetracyclo[10.3.0.02,4.06,10]pentadecan-7-yl)-2-methylhept-2-en-1-ol
CID 163034384
(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
1-[(1S,7S)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
CID 102299473
[(1S,5S,6S,10R)-7-formyl-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 163056766
(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol
CID 101316750
(Z,6R)-2-methyl-6-[(1S,5S)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-en-1-ol
CID 24796073
(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
3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
CID 162944174
(2S)-2-[(1S,4aS,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propan-1-ol
CID 162909825
4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 155887258
(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

Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol?
The IUPAC name of (E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol (CID 162991674) is (E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol.
What is the SMILES notation for (E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol?
The canonical SMILES for (E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol is C=C1CC[C@@H]([C@@H](C)CC/C=C(\C)CO)[C@H]2[C@@H]1CCC1=CCCC(=C)[C@H]2C1.
What is the InChIKey of (E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol?
The InChIKey is UTURTWRYGLGHFA-GUOXXBHWSA-N. The full InChI is InChI=1S/C25H38O/c1-17(16-26)7-5-8-18(2)22-13-11-20(4)23-14-12-21-10-6-9-19(3)24(15-21)25(22)23/h7,10,18,22-26H,3-6,8-9,11-16H2,1-2H3/b17-7+/t18-,22-,23+,24+,25-/m0/s1.
What are the key properties of (E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol?
(E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol has a molecular weight of 354.58 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-[(1S,2S,3S,7S)-6,14-dimethylidene-3-tricyclo[8.4.1.02,7]pentadec-10-enyl]-2-methylhept-2-en-1-ol is sourced from PubChem (CID 162991674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).