4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol

C25H46O4 — CID 140638045

IUPAC4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol
SMILESCC1CC(CC2CC(CC3CC(C)C(O)CC3C)C(O)C(C)C2O)C(C)CC1O
InChIInChI=1S/C25H46O4/c1-13-8-22(26)15(3)6-18(13)10-20-12-21(25(29)17(5)24(20)28)11-19-7-16(4)23(27)9-14(19)2/h13-29H,6-12H2,1-5H3
InChIKeyPCGZDNODJQGXMT-UHFFFAOYSA-N
MW410.64 g/mol
LogP3.85
Rot. Bonds4

About 4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol

4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol (PubChem CID 140638045) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Name4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol
PubChem CID140638045
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol
SMILESCC1CC(CC2CC(CC3CC(C)C(O)CC3C)C(O)C(C)C2O)C(C)CC1O
InChIInChI=1S/C25H46O4/c1-13-8-22(26)15(3)6-18(13)10-20-12-21(25(29)17(5)24(20)28)11-19-7-16(4)23(27)9-14(19)2/h13-29H,6-12H2,1-5H3
InChIKeyPCGZDNODJQGXMT-UHFFFAOYSA-N
XLogP3.85
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-3,6-dimethylcyclohexan-1-ol
CID 140638061
2-[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-4-[[4-hydroxy-3-[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-5-methylcyclohexyl]methyl]-6-methylcyclohexan-1-ol
CID 140524947
(1S)-1-methyl-2-[[(2R)-2-methylcyclopropyl]methyl]cyclopropane
CID 59524466
2,5-dimethyl-4-propylcyclohexan-1-ol
CID 58534195
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
actinium;5-(hydroxymethyl)-3-methylcyclohexane-1,2,4-triol
CID 59933789
4-[[4-hydroxy-3-[(4-hydroxy-3-methylcyclohexyl)methyl]-2,5-dimethylcyclohexyl]methyl]-2-[(4-hydroxy-3-methylcyclohexyl)methyl]-3,6-dimethylcyclohexan-1-ol
CID 140524923
(1R,3R,4R,6R)-4,6-dimethylcyclohexane-1,3-diol
CID 131177200
(1S,2S,3R,4S,5R)-5-methylcyclohexane-1,2,3,4-tetrol
CID 14158486
1-(cyclopropylmethyl)-2-[(2-methylcyclopropyl)methyl]cyclopropane
CID 123233514
(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 89082502
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 159801457

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol?
The IUPAC name of 4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol (CID 140638045) is 4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol.
What is the SMILES notation for 4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol?
The canonical SMILES for 4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol is CC1CC(CC2CC(CC3CC(C)C(O)CC3C)C(O)C(C)C2O)C(C)CC1O.
What is the InChIKey of 4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol?
The InChIKey is PCGZDNODJQGXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-13-8-22(26)15(3)6-18(13)10-20-12-21(25(29)17(5)24(20)28)11-19-7-16(4)23(27)9-14(19)2/h13-29H,6-12H2,1-5H3.
What are the key properties of 4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol?
4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol has a molecular weight of 410.64 g/mol, XLogP of 3.85, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(4-hydroxy-2,5-dimethylcyclohexyl)methyl]-2-methylcyclohexane-1,3-diol is sourced from PubChem (CID 140638045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).