(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

C30H50O2 — CID 162937517

IUPAC(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C
InChIInChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23+,24+,25-,26-,29+,30+/m0/s1
InChIKeyGESZMTVZGWZBPW-VSUVTGTKSA-N
MW442.73 g/mol
LogP7.31
Rot. Bonds3

About (2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 162937517) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
PubChem CID162937517
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C
InChIInChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23+,24+,25-,26-,29+,30+/m0/s1
InChIKeyGESZMTVZGWZBPW-VSUVTGTKSA-N
XLogP7.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol with MolForge

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Related Compounds

(4aR,8aR)-5-[2-[(4aR,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790326
1,1,4a-trimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162893438
5-(5-hydroxy-3-methylpent-3-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162935305
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528
(2S,4aR,5S,8aR)-5-benzyl-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11220259
(4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 163067616
[(1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl acetate
CID 11337006
(2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one
CID 155513709
(2S)-2-[[(1S,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one
CID 101155284
(2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 10575132
3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
CID 161277651
(2S,4aR,5S,8aR)-5-[(2,5-dimethoxyphenyl)methyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11451205

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 162937517) is (2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C.
What is the InChIKey of (2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The InChIKey is GESZMTVZGWZBPW-VSUVTGTKSA-N. The full InChI is InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23+,24+,25-,26-,29+,30+/m0/s1.
What are the key properties of (2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol has a molecular weight of 442.73 g/mol, XLogP of 7.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 162937517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).