(1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol

C18H36O6 — CID 163839559

IUPAC(1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol
SMILESCCCC(C)COC1[C@@H](O)[C@@H](O)C(OCC(C)CCC)[C@H](O)[C@H]1O
InChIInChI=1S/C18H36O6/c1-5-7-11(3)9-23-17-13(19)15(21)18(16(22)14(17)20)24-10-12(4)8-6-2/h11-22H,5-10H2,1-4H3/t11?,12?,13-,14-,15-,16+,17?,18?/m1/s1
InChIKeyOKTHYXQTPAGDNN-IGTPPDAPSA-N
MW348.48 g/mol
LogP1.09
Rot. Bonds10

About (1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol

(1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol (PubChem CID 163839559) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol.

Molecular Properties

Compound Name(1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol
PubChem CID163839559
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Name(1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol
SMILESCCCC(C)COC1[C@@H](O)[C@@H](O)C(OCC(C)CCC)[C@H](O)[C@H]1O
InChIInChI=1S/C18H36O6/c1-5-7-11(3)9-23-17-13(19)15(21)18(16(22)14(17)20)24-10-12(4)8-6-2/h11-22H,5-10H2,1-4H3/t11?,12?,13-,14-,15-,16+,17?,18?/m1/s1
InChIKeyOKTHYXQTPAGDNN-IGTPPDAPSA-N
XLogP1.09
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-methylpentoxy)cyclododecan-1-ol
CID 103284744
2,2-diethyl-3-(2-methylpentoxy)cyclobutan-1-ol
CID 103286235
(1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol
CID 162889539
4-tert-butyl-2-(2-methylpentoxy)cyclohexan-1-ol
CID 103284715
1-bromo-2-(2-methylpentoxy)cyclohexane
CID 103285067
1-iodo-2-(2-methylpentoxy)cyclooctane
CID 103285146
1-(chloromethoxy)-2-methylpentane
CID 55302796
1-(2-methylpentoxy)ethanol
CID 173285010
2-[(2R)-2-methylpentoxy]oxane
CID 57327472
2-methylpentyl hypofluorite
CID 164530616
(3S)-3-(2-methylpentoxy)piperidine
CID 66247189
4-methylheptane
CID 11512

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol?
The IUPAC name of (1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol (CID 163839559) is (1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol.
What is the SMILES notation for (1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol?
The canonical SMILES for (1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol is CCCC(C)COC1[C@@H](O)[C@@H](O)C(OCC(C)CCC)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol?
The InChIKey is OKTHYXQTPAGDNN-IGTPPDAPSA-N. The full InChI is InChI=1S/C18H36O6/c1-5-7-11(3)9-23-17-13(19)15(21)18(16(22)14(17)20)24-10-12(4)8-6-2/h11-22H,5-10H2,1-4H3/t11?,12?,13-,14-,15-,16+,17?,18?/m1/s1.
What are the key properties of (1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol?
(1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol has a molecular weight of 348.48 g/mol, XLogP of 1.09, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R)-3,6-bis(2-methylpentoxy)cyclohexane-1,2,4,5-tetrol is sourced from PubChem (CID 163839559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).