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

C23H36O3 — CID 23252174

IUPAC(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
SMILESCOc1ccc(OC)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCC[C@@]3(C)O)c1
InChIInChI=1S/C23H36O3/c1-16-11-13-22(3)20(8-7-12-23(22,4)24)21(16,2)15-17-14-18(25-5)9-10-19(17)26-6/h9-10,14,16,20,24H,7-8,11-13,15H2,1-6H3/t16-,20-,21+,22-,23+/m0/s1
InChIKeySIGASJOLWKUBCJ-MJZWAZDZSA-N
MW360.54 g/mol
LogP5.24
Rot. Bonds4

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

(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol (PubChem CID 23252174) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
PubChem CID23252174
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
SMILESCOc1ccc(OC)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCC[C@@]3(C)O)c1
InChIInChI=1S/C23H36O3/c1-16-11-13-22(3)20(8-7-12-23(22,4)24)21(16,2)15-17-14-18(25-5)9-10-19(17)26-6/h9-10,14,16,20,24H,7-8,11-13,15H2,1-6H3/t16-,20-,21+,22-,23+/m0/s1
InChIKeySIGASJOLWKUBCJ-MJZWAZDZSA-N
XLogP5.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The IUPAC name of (1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol (CID 23252174) is (1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol.
What is the SMILES notation for (1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The canonical SMILES for (1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol is COc1ccc(OC)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCC[C@@]3(C)O)c1.
What is the InChIKey of (1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The InChIKey is SIGASJOLWKUBCJ-MJZWAZDZSA-N. The full InChI is InChI=1S/C23H36O3/c1-16-11-13-22(3)20(8-7-12-23(22,4)24)21(16,2)15-17-14-18(25-5)9-10-19(17)26-6/h9-10,14,16,20,24H,7-8,11-13,15H2,1-6H3/t16-,20-,21+,22-,23+/m0/s1.
What are the key properties of (1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol has a molecular weight of 360.54 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 23252174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).