(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol

C10H20O7 — CID 90887918

IUPAC(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol
SMILESOCCCCOC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H20O7/c11-3-1-2-4-17-10-8(15)6(13)5(12)7(14)9(10)16/h5-16H,1-4H2/t5?,6-,7+,8-,9-,10?/m1/s1
InChIKeyXGJRRYSPOFIICK-CHTZHWSWSA-N
MW252.26 g/mol
LogP-3.04
Rot. Bonds5

About (1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol

(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol (PubChem CID 90887918) has the molecular formula C10H20O7 and a molecular weight of 252.26 g/mol. Its IUPAC name is (1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol
PubChem CID90887918
Molecular FormulaC10H20O7
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Name(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol
SMILESOCCCCOC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H20O7/c11-3-1-2-4-17-10-8(15)6(13)5(12)7(14)9(10)16/h5-16H,1-4H2/t5?,6-,7+,8-,9-,10?/m1/s1
InChIKeyXGJRRYSPOFIICK-CHTZHWSWSA-N
XLogP-3.04
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.26
LogP ≤ 5-3.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 69196037
(1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol
CID 57203163
6-[4-(6-hydroxyhexoxy)cyclohexyl]oxyhexan-1-ol
CID 54433069
4-(3,3-dimethylcyclobutyl)oxybutan-1-ol
CID 58375966
4-(1,3-dioxolan-2-yloxy)butan-1-ol
CID 23298944
5-(3-methylcyclobutyl)oxypentan-1-ol
CID 134489229
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(1S,2R,3R,4S,6R)-4,6-diamino-3-[8-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoctoxy]cyclohexane-1,2-diol
CID 177466468
6-[3-(aminomethyl)cyclobutyl]oxyhexan-1-ol
CID 107704344
[2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate
CID 123416925
3-cyclopropyloxypropan-1-ol
CID 66696145

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol?
The IUPAC name of (1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol (CID 90887918) is (1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol.
What is the SMILES notation for (1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol?
The canonical SMILES for (1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol is OCCCCOC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of (1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol?
The InChIKey is XGJRRYSPOFIICK-CHTZHWSWSA-N. The full InChI is InChI=1S/C10H20O7/c11-3-1-2-4-17-10-8(15)6(13)5(12)7(14)9(10)16/h5-16H,1-4H2/t5?,6-,7+,8-,9-,10?/m1/s1.
What are the key properties of (1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol?
(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol has a molecular weight of 252.26 g/mol, XLogP of -3.04, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol is sourced from PubChem (CID 90887918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).