(1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol

C23H36O3 — CID 90280602

IUPAC(1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol
SMILESCOc1cc(C)cc([C@@]2(CO)[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c1
InChIInChI=1S/C23H36O3/c1-16-12-17(14-18(13-16)26-6)23(15-24)21(4)10-7-9-20(2,3)19(21)8-11-22(23,5)25/h12-14,19,24-25H,7-11,15H2,1-6H3/t19-,21-,22+,23-/m0/s1
InChIKeyXUYYOQSJASPECO-SNJCGAMXSA-N
MW360.54 g/mol
LogP4.61
Rot. Bonds3

About (1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol

(1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol (PubChem CID 90280602) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol
PubChem CID90280602
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol
SMILESCOc1cc(C)cc([C@@]2(CO)[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c1
InChIInChI=1S/C23H36O3/c1-16-12-17(14-18(13-16)26-6)23(15-24)21(4)10-7-9-20(2,3)19(21)8-11-22(23,5)25/h12-14,19,24-25H,7-11,15H2,1-6H3/t19-,21-,22+,23-/m0/s1
InChIKeyXUYYOQSJASPECO-SNJCGAMXSA-N
XLogP4.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol (CID 90280602) is (1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol is COc1cc(C)cc([C@@]2(CO)[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c1.
What is the InChIKey of (1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol?
The InChIKey is XUYYOQSJASPECO-SNJCGAMXSA-N. The full InChI is InChI=1S/C23H36O3/c1-16-12-17(14-18(13-16)26-6)23(15-24)21(4)10-7-9-20(2,3)19(21)8-11-22(23,5)25/h12-14,19,24-25H,7-11,15H2,1-6H3/t19-,21-,22+,23-/m0/s1.
What are the key properties of (1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol?
(1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol has a molecular weight of 360.54 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol is sourced from PubChem (CID 90280602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).