(E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol

C20H32O — CID 162858887

IUPAC(E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol
SMILESC=C1CC[C@H]2[C@@H]1[C@@H]1[C@H]([C@@H](C)C/C=C/C(C)(C)O)CC[C@@]12C
InChIInChI=1S/C20H32O/c1-13(7-6-11-19(3,4)21)15-10-12-20(5)16-9-8-14(2)17(16)18(15)20/h6,11,13,15-18,21H,2,7-10,12H2,1,3-5H3/b11-6+/t13-,15-,16-,17+,18-,20+/m0/s1
InChIKeyIFXAVIPHXWKIGJ-XNYWIMBZSA-N
MW288.48 g/mol
LogP4.97
Rot. Bonds4

About (E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol

(E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol (PubChem CID 162858887) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol.

Molecular Properties

Compound Name(E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol
PubChem CID162858887
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol
SMILESC=C1CC[C@H]2[C@@H]1[C@@H]1[C@H]([C@@H](C)C/C=C/C(C)(C)O)CC[C@@]12C
InChIInChI=1S/C20H32O/c1-13(7-6-11-19(3,4)21)15-10-12-20(5)16-9-8-14(2)17(16)18(15)20/h6,11,13,15-18,21H,2,7-10,12H2,1,3-5H3/b11-6+/t13-,15-,16-,17+,18-,20+/m0/s1
InChIKeyIFXAVIPHXWKIGJ-XNYWIMBZSA-N
XLogP4.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
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1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
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CID 25244198
(3S,8S,9R,10S,13S,14R,17S)-17-[(2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162921108
8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol
CID 75221124
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CID 162962302
16-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22297548
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 73024218
(3S,7S,8R,9S,10S,12R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 44607278
(3S,7S,9S,13R,14S)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 16738771
(3S,7S,8R,9R,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,13,14-tetramethyl-1,2,3,7,8,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 102476180

Frequently Asked Questions

What is the IUPAC name of (E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol?
The IUPAC name of (E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol (CID 162858887) is (E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol.
What is the SMILES notation for (E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol?
The canonical SMILES for (E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol is C=C1CC[C@H]2[C@@H]1[C@@H]1[C@H]([C@@H](C)C/C=C/C(C)(C)O)CC[C@@]12C.
What is the InChIKey of (E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol?
The InChIKey is IFXAVIPHXWKIGJ-XNYWIMBZSA-N. The full InChI is InChI=1S/C20H32O/c1-13(7-6-11-19(3,4)21)15-10-12-20(5)16-9-8-14(2)17(16)18(15)20/h6,11,13,15-18,21H,2,7-10,12H2,1,3-5H3/b11-6+/t13-,15-,16-,17+,18-,20+/m0/s1.
What are the key properties of (E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol?
(E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol has a molecular weight of 288.48 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-2-methyl-6-[(1R,2S,3S,6R,7S)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]hept-3-en-2-ol is sourced from PubChem (CID 162858887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).