(2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol

C14H28O6 — CID 121231458

IUPAC(2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESCCCCCCCO[C@H]1CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H28O6/c1-2-3-4-5-6-7-19-11-9-20-10(8-15)12(16)14(18)13(11)17/h10-18H,2-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyWXAPBESCSQWOGD-ITGHMWBKSA-N
MW292.37 g/mol
LogP-0.18
Rot. Bonds8

About (2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol

(2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol (PubChem CID 121231458) has the molecular formula C14H28O6 and a molecular weight of 292.37 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol
PubChem CID121231458
Molecular FormulaC14H28O6
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Name(2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESCCCCCCCO[C@H]1CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H28O6/c1-2-3-4-5-6-7-19-11-9-20-10(8-15)12(16)14(18)13(11)17/h10-18H,2-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyWXAPBESCSQWOGD-ITGHMWBKSA-N
XLogP-0.18
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol (CID 121231458) is (2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol is CCCCCCCO[C@H]1CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol?
The InChIKey is WXAPBESCSQWOGD-ITGHMWBKSA-N. The full InChI is InChI=1S/C14H28O6/c1-2-3-4-5-6-7-19-11-9-20-10(8-15)12(16)14(18)13(11)17/h10-18H,2-9H2,1H3/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol?
(2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol has a molecular weight of 292.37 g/mol, XLogP of -0.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-6-heptoxy-2-(hydroxymethyl)oxepane-3,4,5-triol is sourced from PubChem (CID 121231458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).