(2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol

C10H20O6 — CID 87557988

IUPAC(2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol
SMILESCC=C(C)[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H20O6/c1-3-6(2)10(16,5-12)9(15)8(14)7(13)4-11/h3,7-9,11-16H,4-5H2,1-2H3/t7-,8-,9+,10-/m1/s1
InChIKeySQZFAMHUJVADFH-DOLQZWNJSA-N
MW236.26 g/mol
LogP-2.25
Rot. Bonds6

About (2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol

(2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol (PubChem CID 87557988) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol
PubChem CID87557988
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name(2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol
SMILESCC=C(C)[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H20O6/c1-3-6(2)10(16,5-12)9(15)8(14)7(13)4-11/h3,7-9,11-16H,4-5H2,1-2H3/t7-,8-,9+,10-/m1/s1
InChIKeySQZFAMHUJVADFH-DOLQZWNJSA-N
XLogP-2.25
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.26
LogP ≤ 5-2.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol 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

6-amino-5-methylhexane-1,2,3,4,5-pentol
CID 174511102
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene
CID 137407804
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)
CID 173177630
(2S,3R,4R)-5,5,5-trifluoropentane-1,2,3,4-tetrol
CID 122371749
(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 146680965
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol (CID 87557988) is (2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol is CC=C(C)[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol?
The InChIKey is SQZFAMHUJVADFH-DOLQZWNJSA-N. The full InChI is InChI=1S/C10H20O6/c1-3-6(2)10(16,5-12)9(15)8(14)7(13)4-11/h3,7-9,11-16H,4-5H2,1-2H3/t7-,8-,9+,10-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol?
(2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol has a molecular weight of 236.26 g/mol, XLogP of -2.25, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 87557988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).