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

C30H48O2 — CID 118735713

IUPAC(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-tert-butylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC(C)(C)c1ccc(/C=C/[C@](C)(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)cc1
InChIInChI=1S/C30H48O2/c1-26(2,3)23-12-10-22(11-13-23)14-19-28(6,31)20-15-25-29(7)18-9-17-27(4,5)24(29)16-21-30(25,8)32/h10-14,19,24-25,31-32H,9,15-18,20-21H2,1-8H3/b19-14+/t24-,25+,28-,29-,30+/m0/s1
InChIKeyXGMFTWHTXRIDSC-MHRPWXHNSA-N
MW440.71 g/mol
LogP7.52
Rot. Bonds5

About (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 118735713) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID118735713
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-tert-butylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC(C)(C)c1ccc(/C=C/[C@](C)(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)cc1
InChIInChI=1S/C30H48O2/c1-26(2,3)23-12-10-22(11-13-23)14-19-28(6,31)20-15-25-29(7)18-9-17-27(4,5)24(29)16-21-30(25,8)32/h10-14,19,24-25,31-32H,9,15-18,20-21H2,1-8H3/b19-14+/t24-,25+,28-,29-,30+/m0/s1
InChIKeyXGMFTWHTXRIDSC-MHRPWXHNSA-N
XLogP7.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-tert-butylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 118735713) is (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is CC(C)(C)c1ccc(/C=C/[C@](C)(O)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)cc1.
What is the InChIKey of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-tert-butylphenyl)-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 XGMFTWHTXRIDSC-MHRPWXHNSA-N. The full InChI is InChI=1S/C30H48O2/c1-26(2,3)23-12-10-22(11-13-23)14-19-28(6,31)20-15-25-29(7)18-9-17-27(4,5)24(29)16-21-30(25,8)32/h10-14,19,24-25,31-32H,9,15-18,20-21H2,1-8H3/b19-14+/t24-,25+,28-,29-,30+/m0/s1.
What are the key properties of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 440.71 g/mol, XLogP of 7.52, 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-(4-tert-butylphenyl)-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 118735713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).