(1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene

C26H38O — CID 102293888

IUPAC(1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1COc1ccccc1
InChIInChI=1S/C26H38O/c1-19-12-13-23-25(4,21(19)18-27-20-10-7-6-8-11-20)17-14-22-24(2,3)15-9-16-26(22,23)5/h6-8,10-11,21-23H,1,9,12-18H2,2-5H3/t21-,22+,23+,25+,26+/m1/s1
InChIKeyQXQPMMGIWLVXIC-FEVZJFHWSA-N
MW366.59 g/mol
LogP7.28
Rot. Bonds3

About (1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene

(1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene (PubChem CID 102293888) has the molecular formula C26H38O and a molecular weight of 366.59 g/mol. Its IUPAC name is (1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene.

Molecular Properties

Compound Name(1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene
PubChem CID102293888
Molecular FormulaC26H38O
Molecular Weight366.59 g/mol
Exact Mass366.29
IUPAC Name(1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1COc1ccccc1
InChIInChI=1S/C26H38O/c1-19-12-13-23-25(4,21(19)18-27-20-10-7-6-8-11-20)17-14-22-24(2,3)15-9-16-26(22,23)5/h6-8,10-11,21-23H,1,9,12-18H2,2-5H3/t21-,22+,23+,25+,26+/m1/s1
InChIKeyQXQPMMGIWLVXIC-FEVZJFHWSA-N
XLogP7.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene with MolForge

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Related Compounds

2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
(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-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 10917740
[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy-tert-butyl-dimethylsilanuide
CID 159817913
[(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(1R)-1-hydroxyethyl]but-2-enyl] benzoate
CID 100927648
8-(2-ethylbutyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 153391734
(2R,3S)-2-[[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid
CID 10971617
2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]butanedioic acid
CID 163046740
(2S)-2-[[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl]-3-(hydroxymethyl)-2H-furan-5-one
CID 163037353
2-[[(1R,4aR,4bS,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl]-3-(hydroxymethyl)-2H-furan-5-one
CID 10045716
[(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate
CID 155469302

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene?
The IUPAC name of (1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene (CID 102293888) is (1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene.
What is the SMILES notation for (1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene?
The canonical SMILES for (1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene is C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1COc1ccccc1.
What is the InChIKey of (1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene?
The InChIKey is QXQPMMGIWLVXIC-FEVZJFHWSA-N. The full InChI is InChI=1S/C26H38O/c1-19-12-13-23-25(4,21(19)18-27-20-10-7-6-8-11-20)17-14-22-24(2,3)15-9-16-26(22,23)5/h6-8,10-11,21-23H,1,9,12-18H2,2-5H3/t21-,22+,23+,25+,26+/m1/s1.
What are the key properties of (1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene?
(1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene has a molecular weight of 366.59 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bS,8aS,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1-(phenoxymethyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene is sourced from PubChem (CID 102293888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).