4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol

C19H36O4 — CID 147293424

IUPAC4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(O)CCC1CCC(O)CC1O
InChIInChI=1S/C19H36O4/c1-12(2)16-8-4-13(3)10-18(16)23-19(22)9-6-14-5-7-15(20)11-17(14)21/h12-22H,4-11H2,1-3H3/t13-,14?,15?,16+,17?,18-,19?/m1/s1
InChIKeyCUQNSOIGRFZFJH-OXXYZVFYSA-N
MW328.49 g/mol
LogP3.08
Rot. Bonds6

About 4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol

4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol (PubChem CID 147293424) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol.

Molecular Properties

Compound Name4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol
PubChem CID147293424
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(O)CCC1CCC(O)CC1O
InChIInChI=1S/C19H36O4/c1-12(2)16-8-4-13(3)10-18(16)23-19(22)9-6-14-5-7-15(20)11-17(14)21/h12-22H,4-11H2,1-3H3/t13-,14?,15?,16+,17?,18-,19?/m1/s1
InChIKeyCUQNSOIGRFZFJH-OXXYZVFYSA-N
XLogP3.08
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
2,4-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxypentan-1-ol
CID 91460729
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol
CID 130918219
(3R)-4-[4-hydroxy-4-(3-hydroxybutoxy)butyl]cyclohexane-1,3-diol
CID 90224147
2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol
CID 175197700
(1S,2R,4R)-4-methyl-2-(2-methylhex-5-en-3-yloxy)-1-propan-2-ylcyclohexane
CID 15373905
methyl-tris[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]silane
CID 101270451
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336
cis-(1R,5S)-5-methyl-3-[(2R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-propan-2-ylcyclohexan-1-ol
CID 126621242
dichloro-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyalumane
CID 16695980

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol?
The IUPAC name of 4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol (CID 147293424) is 4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol.
What is the SMILES notation for 4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol?
The canonical SMILES for 4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(O)CCC1CCC(O)CC1O.
What is the InChIKey of 4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol?
The InChIKey is CUQNSOIGRFZFJH-OXXYZVFYSA-N. The full InChI is InChI=1S/C19H36O4/c1-12(2)16-8-4-13(3)10-18(16)23-19(22)9-6-14-5-7-15(20)11-17(14)21/h12-22H,4-11H2,1-3H3/t13-,14?,15?,16+,17?,18-,19?/m1/s1.
What are the key properties of 4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol?
4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol has a molecular weight of 328.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol is sourced from PubChem (CID 147293424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).