hexane-1,2,3,3,4,5,6-heptol

C6H14O7 — CID 59979821

IUPAChexane-1,2,3,3,4,5,6-heptol
SMILESOCC(O)C(O)C(O)(O)C(O)CO
InChIInChI=1S/C6H14O7/c7-1-3(9)5(11)6(12,13)4(10)2-8/h3-5,7-13H,1-2H2
InChIKeyODOUMEKGSVIDLM-UHFFFAOYSA-N
MW198.17 g/mol
LogP-4.27
Rot. Bonds5

About hexane-1,2,3,3,4,5,6-heptol

hexane-1,2,3,3,4,5,6-heptol (PubChem CID 59979821) has the molecular formula C6H14O7 and a molecular weight of 198.17 g/mol. Its IUPAC name is hexane-1,2,3,3,4,5,6-heptol.

Molecular Properties

Compound Namehexane-1,2,3,3,4,5,6-heptol
PubChem CID59979821
Molecular FormulaC6H14O7
Molecular Weight198.17 g/mol
Exact Mass198.07
IUPAC Namehexane-1,2,3,3,4,5,6-heptol
SMILESOCC(O)C(O)C(O)(O)C(O)CO
InChIInChI=1S/C6H14O7/c7-1-3(9)5(11)6(12,13)4(10)2-8/h3-5,7-13H,1-2H2
InChIKeyODOUMEKGSVIDLM-UHFFFAOYSA-N
XLogP-4.27
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500198.17
LogP ≤ 5-4.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-3-methylhexane-1,2,3,4,5,6-hexol
CID 54330413
4-methylpentane-1,2,3,3-tetrol
CID 139934593
3,3-bis(hydroxymethyl)butane-1,2,4-triol
CID 87545597
2-ethylpentane-1,2,3,4,5-pentol
CID 118685855
(2R,3R)-4,4-difluoro-4-iodobutane-1,2,3-triol
CID 162586330
1,1-bis(phosphanyl)propane-1,2,3-triol
CID 87738313
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
(2R,3R,4R,5S)-3-(2-phenylpropan-2-yl)hexane-1,2,3,4,5,6-hexol
CID 174641507
2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 18957545
(2S,3R,4R,5R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
CID 91573212
4,4-dihexyltridecane-1,2,3-triol
CID 87647461
(2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol
CID 67687878

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,3,3,4,5,6-heptol?
The IUPAC name of hexane-1,2,3,3,4,5,6-heptol (CID 59979821) is hexane-1,2,3,3,4,5,6-heptol.
What is the SMILES notation for hexane-1,2,3,3,4,5,6-heptol?
The canonical SMILES for hexane-1,2,3,3,4,5,6-heptol is OCC(O)C(O)C(O)(O)C(O)CO.
What is the InChIKey of hexane-1,2,3,3,4,5,6-heptol?
The InChIKey is ODOUMEKGSVIDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O7/c7-1-3(9)5(11)6(12,13)4(10)2-8/h3-5,7-13H,1-2H2.
What are the key properties of hexane-1,2,3,3,4,5,6-heptol?
hexane-1,2,3,3,4,5,6-heptol has a molecular weight of 198.17 g/mol, XLogP of -4.27, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,3,3,4,5,6-heptol is sourced from PubChem (CID 59979821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).