(1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol

C26H36O6 — CID 164850655

IUPAC(1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol
SMILESCc1ccc(CCC[C@@]2(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@]2(O)CCCc2ccc(C)cc2)cc1
InChIInChI=1S/C26H36O6/c1-17-7-11-19(12-8-17)5-3-15-25(31)23(29)21(27)22(28)24(30)26(25,32)16-4-6-20-13-9-18(2)10-14-20/h7-14,21-24,27-32H,3-6,15-16H2,1-2H3/t21-,22-,23-,24+,25+,26-/m1/s1
InChIKeyAVQSAOMOICVZAQ-GNPXQVHSSA-N
MW444.57 g/mol
LogP1.57
Rot. Bonds8

About (1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol

(1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol (PubChem CID 164850655) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol
PubChem CID164850655
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name(1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol
SMILESCc1ccc(CCC[C@@]2(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@]2(O)CCCc2ccc(C)cc2)cc1
InChIInChI=1S/C26H36O6/c1-17-7-11-19(12-8-17)5-3-15-25(31)23(29)21(27)22(28)24(30)26(25,32)16-4-6-20-13-9-18(2)10-14-20/h7-14,21-24,27-32H,3-6,15-16H2,1-2H3/t21-,22-,23-,24+,25+,26-/m1/s1
InChIKeyAVQSAOMOICVZAQ-GNPXQVHSSA-N
XLogP1.57
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol?
The IUPAC name of (1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol (CID 164850655) is (1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol is Cc1ccc(CCC[C@@]2(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@]2(O)CCCc2ccc(C)cc2)cc1.
What is the InChIKey of (1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol?
The InChIKey is AVQSAOMOICVZAQ-GNPXQVHSSA-N. The full InChI is InChI=1S/C26H36O6/c1-17-7-11-19(12-8-17)5-3-15-25(31)23(29)21(27)22(28)24(30)26(25,32)16-4-6-20-13-9-18(2)10-14-20/h7-14,21-24,27-32H,3-6,15-16H2,1-2H3/t21-,22-,23-,24+,25+,26-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol?
(1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol has a molecular weight of 444.57 g/mol, XLogP of 1.57, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R,6S)-1,2-bis[3-(4-methylphenyl)propyl]cyclohexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 164850655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).