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

C24H38O4 — CID 59707434

IUPAC(1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCOc1ccc(C(O)C[C@@H]2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)O)cc1OC
InChIInChI=1S/C24H38O4/c1-22(2)11-7-12-23(3)20(22)10-13-24(4,26)21(23)15-17(25)16-8-9-18(27-5)19(14-16)28-6/h8-9,14,17,20-21,25-26H,7,10-13,15H2,1-6H3/t17?,20?,21-,23+,24-/m1/s1
InChIKeyOSKOVAZVRFZYOP-KLKMSBLHSA-N
MW390.56 g/mol
LogP5.12
Rot. Bonds5

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

(1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 59707434) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID59707434
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCOc1ccc(C(O)C[C@@H]2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)O)cc1OC
InChIInChI=1S/C24H38O4/c1-22(2)11-7-12-23(3)20(22)10-13-24(4,26)21(23)15-17(25)16-8-9-18(27-5)19(14-16)28-6/h8-9,14,17,20-21,25-26H,7,10-13,15H2,1-6H3/t17?,20?,21-,23+,24-/m1/s1
InChIKeyOSKOVAZVRFZYOP-KLKMSBLHSA-N
XLogP5.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-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,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 59707434) is (1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is COc1ccc(C(O)C[C@@H]2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)O)cc1OC.
What is the InChIKey of (1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is OSKOVAZVRFZYOP-KLKMSBLHSA-N. The full InChI is InChI=1S/C24H38O4/c1-22(2)11-7-12-23(3)20(22)10-13-24(4,26)21(23)15-17(25)16-8-9-18(27-5)19(14-16)28-6/h8-9,14,17,20-21,25-26H,7,10-13,15H2,1-6H3/t17?,20?,21-,23+,24-/m1/s1.
What are the key properties of (1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 390.56 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,8aS)-1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 59707434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).