[(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol

C23H36O3 — CID 90280498

IUPAC[(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
SMILESCOc1cc(C[C@@H]2[C@@H](CO)CC[C@H]3C(C)(C)CCC[C@]23C)cc(OC)c1
InChIInChI=1S/C23H36O3/c1-22(2)9-6-10-23(3)20(17(15-24)7-8-21(22)23)13-16-11-18(25-4)14-19(12-16)26-5/h11-12,14,17,20-21,24H,6-10,13,15H2,1-5H3/t17-,20-,21+,23-/m1/s1
InChIKeyUVGUDDCPKRXXDO-PIBIMKELSA-N
MW360.54 g/mol
LogP5.10
Rot. Bonds5

About [(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol

[(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol (PubChem CID 90280498) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is [(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
PubChem CID90280498
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name[(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
SMILESCOc1cc(C[C@@H]2[C@@H](CO)CC[C@H]3C(C)(C)CCC[C@]23C)cc(OC)c1
InChIInChI=1S/C23H36O3/c1-22(2)9-6-10-23(3)20(17(15-24)7-8-21(22)23)13-16-11-18(25-4)14-19(12-16)26-5/h11-12,14,17,20-21,24H,6-10,13,15H2,1-5H3/t17-,20-,21+,23-/m1/s1
InChIKeyUVGUDDCPKRXXDO-PIBIMKELSA-N
XLogP5.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol?
The IUPAC name of [(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol (CID 90280498) is [(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol.
What is the SMILES notation for [(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol?
The canonical SMILES for [(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol is COc1cc(C[C@@H]2[C@@H](CO)CC[C@H]3C(C)(C)CCC[C@]23C)cc(OC)c1.
What is the InChIKey of [(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol?
The InChIKey is UVGUDDCPKRXXDO-PIBIMKELSA-N. The full InChI is InChI=1S/C23H36O3/c1-22(2)9-6-10-23(3)20(17(15-24)7-8-21(22)23)13-16-11-18(25-4)14-19(12-16)26-5/h11-12,14,17,20-21,24H,6-10,13,15H2,1-5H3/t17-,20-,21+,23-/m1/s1.
What are the key properties of [(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol?
[(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol has a molecular weight of 360.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aS,8aR)-1-[(3,5-dimethoxyphenyl)methyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol is sourced from PubChem (CID 90280498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).