(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

C23H34O3 — CID 11451205

IUPAC(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
SMILESC=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1Cc1cc(OC)ccc1OC
InChIInChI=1S/C23H34O3/c1-15-7-10-20-22(2,3)21(24)11-12-23(20,4)18(15)14-16-13-17(25-5)8-9-19(16)26-6/h8-9,13,18,20-21,24H,1,7,10-12,14H2,2-6H3/t18-,20-,21-,23+/m0/s1
InChIKeyCSVVPLPYFDKXDI-XHRGMSINSA-N
MW358.52 g/mol
LogP5.02
Rot. Bonds4

About (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

(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 (PubChem CID 11451205) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11451205
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(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
SMILESC=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1Cc1cc(OC)ccc1OC
InChIInChI=1S/C23H34O3/c1-15-7-10-20-22(2,3)21(24)11-12-23(20,4)18(15)14-16-13-17(25-5)8-9-19(16)26-6/h8-9,13,18,20-21,24H,1,7,10-12,14H2,2-6H3/t18-,20-,21-,23+/m0/s1
InChIKeyCSVVPLPYFDKXDI-XHRGMSINSA-N
XLogP5.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(3-methoxyphenyl)-3-methylpent-2-enamide
CID 154635125
(4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 11488798
2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene
CID 10358807
[(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
2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]-1,4-dimethoxybenzene
CID 5373274
[(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
CID 163016078
(3aR,4S,5R,7aR)-4-[(2-chloro-3,5-dimethoxyphenyl)methyl]-4,7a-dimethyl-1-methylidene-2,3,3a,5,6,7-hexahydroinden-5-ol
CID 71697145
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1Cc1cc(OC)ccc1OC.
What is the InChIKey of (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?
The InChIKey is CSVVPLPYFDKXDI-XHRGMSINSA-N. The full InChI is InChI=1S/C23H34O3/c1-15-7-10-20-22(2,3)21(24)11-12-23(20,4)18(15)14-16-13-17(25-5)8-9-19(16)26-6/h8-9,13,18,20-21,24H,1,7,10-12,14H2,2-6H3/t18-,20-,21-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11451205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).