(1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

C17H24O3 — CID 11033131

IUPAC(1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESC[C@]12CC[C@H](c3ccc(O)cc3)C[C@@]1(O)CC[C@@H]2CO
InChIInChI=1S/C17H24O3/c1-16-8-6-13(12-2-4-15(19)5-3-12)10-17(16,20)9-7-14(16)11-18/h2-5,13-14,18-20H,6-11H2,1H3/t13-,14+,16+,17-/m0/s1
InChIKeyGSQAOMXEJCPXQB-ABFRBSLYSA-N
MW276.38 g/mol
LogP2.80
Rot. Bonds2

About (1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

(1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (PubChem CID 11033131) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.

Molecular Properties

Compound Name(1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
PubChem CID11033131
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESC[C@]12CC[C@H](c3ccc(O)cc3)C[C@@]1(O)CC[C@@H]2CO
InChIInChI=1S/C17H24O3/c1-16-8-6-13(12-2-4-15(19)5-3-12)10-17(16,20)9-7-14(16)11-18/h2-5,13-14,18-20H,6-11H2,1H3/t13-,14+,16+,17-/m0/s1
InChIKeyGSQAOMXEJCPXQB-ABFRBSLYSA-N
XLogP2.80
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The IUPAC name of (1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (CID 11033131) is (1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.
What is the SMILES notation for (1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The canonical SMILES for (1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is C[C@]12CC[C@H](c3ccc(O)cc3)C[C@@]1(O)CC[C@@H]2CO.
What is the InChIKey of (1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The InChIKey is GSQAOMXEJCPXQB-ABFRBSLYSA-N. The full InChI is InChI=1S/C17H24O3/c1-16-8-6-13(12-2-4-15(19)5-3-12)10-17(16,20)9-7-14(16)11-18/h2-5,13-14,18-20H,6-11H2,1H3/t13-,14+,16+,17-/m0/s1.
What are the key properties of (1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
(1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol has a molecular weight of 276.38 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is sourced from PubChem (CID 11033131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).