[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol

C25H38O5 — CID 11796302

IUPAC[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(O)c1c(OC)c(OC)cc(OC)c1OC
InChIInChI=1S/C25H38O5/c1-15-10-11-18-24(2,3)12-9-13-25(18,4)20(15)21(26)19-22(29-7)16(27-5)14-17(28-6)23(19)30-8/h14,18,20-21,26H,1,9-13H2,2-8H3/t18-,20+,21?,25-/m0/s1
InChIKeyZLTRZHFTLIPYFU-BWOOEJRBSA-N
MW418.57 g/mol
LogP5.55
Rot. Bonds6

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

[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol (PubChem CID 11796302) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol.

Molecular Properties

Compound Name[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol
PubChem CID11796302
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(O)c1c(OC)c(OC)cc(OC)c1OC
InChIInChI=1S/C25H38O5/c1-15-10-11-18-24(2,3)12-9-13-25(18,4)20(15)21(26)19-22(29-7)16(27-5)14-17(28-6)23(19)30-8/h14,18,20-21,26H,1,9-13H2,2-8H3/t18-,20+,21?,25-/m0/s1
InChIKeyZLTRZHFTLIPYFU-BWOOEJRBSA-N
XLogP5.55
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-hydroxyethyl]-2H-furan-5-one
CID 85206432
5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 72815020
(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-3-en-2-ol
CID 23252989
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenyl)-hydroxymethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 70676508
1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone
CID 59707436
(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2R)-2-hydroxy-2-methoxyethyl]but-2-enal
CID 162939090
8-(2-ethylbutyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 153391734
3-[(1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 122180206
(E)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enal
CID 162934591
methyl (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162973414
2-[[(1R,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol
CID 10946969

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol?
The IUPAC name of [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol (CID 11796302) is [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol.
What is the SMILES notation for [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol?
The canonical SMILES for [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(O)c1c(OC)c(OC)cc(OC)c1OC.
What is the InChIKey of [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol?
The InChIKey is ZLTRZHFTLIPYFU-BWOOEJRBSA-N. The full InChI is InChI=1S/C25H38O5/c1-15-10-11-18-24(2,3)12-9-13-25(18,4)20(15)21(26)19-22(29-7)16(27-5)14-17(28-6)23(19)30-8/h14,18,20-21,26H,1,9-13H2,2-8H3/t18-,20+,21?,25-/m0/s1.
What are the key properties of [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol?
[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol has a molecular weight of 418.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-(2,3,5,6-tetramethoxyphenyl)methanol is sourced from PubChem (CID 11796302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).