6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol

C24H42O3 — CID 71056940

IUPAC6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol
SMILESCCCCCCC(C)(C)C1=CCC([C@@H]2C[C@H](O)CC[C@@H]2CCCO)C(O)=C1
InChIInChI=1S/C24H42O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,16,18,20-22,25-27H,4-10,12-15,17H2,1-3H3/t18-,20+,21?,22+/m0/s1
InChIKeyNYOGPXVGHODSAI-ROENERLMSA-N
MW378.60 g/mol
LogP5.92
Rot. Bonds10

About 6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol

6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol (PubChem CID 71056940) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol
PubChem CID71056940
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol
SMILESCCCCCCC(C)(C)C1=CCC([C@@H]2C[C@H](O)CC[C@@H]2CCCO)C(O)=C1
InChIInChI=1S/C24H42O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,16,18,20-22,25-27H,4-10,12-15,17H2,1-3H3/t18-,20+,21?,22+/m0/s1
InChIKeyNYOGPXVGHODSAI-ROENERLMSA-N
XLogP5.92
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol?
The IUPAC name of 6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol (CID 71056940) is 6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol is CCCCCCC(C)(C)C1=CCC([C@@H]2C[C@H](O)CC[C@@H]2CCCO)C(O)=C1.
What is the InChIKey of 6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol?
The InChIKey is NYOGPXVGHODSAI-ROENERLMSA-N. The full InChI is InChI=1S/C24H42O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,16,18,20-22,25-27H,4-10,12-15,17H2,1-3H3/t18-,20+,21?,22+/m0/s1.
What are the key properties of 6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol?
6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol has a molecular weight of 378.60 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 71056940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).