(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C28H44O2 — CID 118735708

IUPAC(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCc1ccc(C)c(/C=C/[C@](C)(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c1
InChIInChI=1S/C28H44O2/c1-20-9-10-21(2)22(19-20)11-16-26(5,29)17-12-24-27(6)15-8-14-25(3,4)23(27)13-18-28(24,7)30/h9-11,16,19,23-24,29-30H,8,12-15,17-18H2,1-7H3/b16-11+/t23-,24+,26-,27-,28+/m0/s1
InChIKeyFZSZBTBWMHYGHU-FKWLJUAFSA-N
MW412.66 g/mol
LogP6.84
Rot. Bonds5

About (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 118735708) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID118735708
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCc1ccc(C)c(/C=C/[C@](C)(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c1
InChIInChI=1S/C28H44O2/c1-20-9-10-21(2)22(19-20)11-16-26(5,29)17-12-24-27(6)15-8-14-25(3,4)23(27)13-18-28(24,7)30/h9-11,16,19,23-24,29-30H,8,12-15,17-18H2,1-7H3/b16-11+/t23-,24+,26-,27-,28+/m0/s1
InChIKeyFZSZBTBWMHYGHU-FKWLJUAFSA-N
XLogP6.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Related Compounds

Doretinel
CID 6435712
(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735717
Kakidiol
CID 42643215
(1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-phenylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735706
(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735715
1-Methyl-4-(3-methylbutan-2-yl)-4-naphthalen-2-ylcyclohexan-1-ol
CID 127029340
(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 3009626
1-(Hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 23786420
(2S,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 53496760
(2S)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol
CID 72705064
(2R)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol
CID 72705065
Triptobenzene L
CID 44575324

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 118735708) is (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is Cc1ccc(C)c(/C=C/[C@](C)(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c1.
What is the InChIKey of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is FZSZBTBWMHYGHU-FKWLJUAFSA-N. The full InChI is InChI=1S/C28H44O2/c1-20-9-10-21(2)22(19-20)11-16-26(5,29)17-12-24-27(6)15-8-14-25(3,4)23(27)13-18-28(24,7)30/h9-11,16,19,23-24,29-30H,8,12-15,17-18H2,1-7H3/b16-11+/t23-,24+,26-,27-,28+/m0/s1.
What are the key properties of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 412.66 g/mol, XLogP of 6.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,5-dimethylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 118735708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).