(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C25H40O — CID 59707440

IUPAC(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCc1cc(C[C@@H]2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)O)c(C)c(C)c1C
InChIInChI=1S/C25H40O/c1-16-14-20(19(4)18(3)17(16)2)15-22-24(7)12-9-11-23(5,6)21(24)10-13-25(22,8)26/h14,21-22,26H,9-13,15H2,1-8H3/t21?,22-,24+,25-/m1/s1
InChIKeyCDEOSQHUKMMFLN-OCKALLHOSA-N
MW356.59 g/mol
LogP6.46
Rot. Bonds2

About (1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 59707440) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is (1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID59707440
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Name(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCc1cc(C[C@@H]2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)O)c(C)c(C)c1C
InChIInChI=1S/C25H40O/c1-16-14-20(19(4)18(3)17(16)2)15-22-24(7)12-9-11-23(5,6)21(24)10-13-25(22,8)26/h14,21-22,26H,9-13,15H2,1-8H3/t21?,22-,24+,25-/m1/s1
InChIKeyCDEOSQHUKMMFLN-OCKALLHOSA-N
XLogP6.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 59707440) is (1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is Cc1cc(C[C@@H]2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)O)c(C)c(C)c1C.
What is the InChIKey of (1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is CDEOSQHUKMMFLN-OCKALLHOSA-N. The full InChI is InChI=1S/C25H40O/c1-16-14-20(19(4)18(3)17(16)2)15-22-24(7)12-9-11-23(5,6)21(24)10-13-25(22,8)26/h14,21-22,26H,9-13,15H2,1-8H3/t21?,22-,24+,25-/m1/s1.
What are the key properties of (1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 356.59 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 59707440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).