(2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol

C13H26O5 — CID 102217414

IUPAC(2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H26O5/c1-2-3-4-5-6-7-17-12-8-10(15)13(16)11(9-14)18-12/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1
InChIKeyIRECALVMQPMJAW-NDBYEHHHSA-N
MW262.35 g/mol
LogP0.80
Rot. Bonds8

About (2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol

(2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 102217414) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID102217414
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name(2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
SMILESCCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H26O5/c1-2-3-4-5-6-7-17-12-8-10(15)13(16)11(9-14)18-12/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1
InChIKeyIRECALVMQPMJAW-NDBYEHHHSA-N
XLogP0.80
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sucrose
CID 5988
D-Glucose
CID 5793
Lactitol
CID 157355
D-Galactose
CID 6036
Trehalose
CID 7427
Lactulose
CID 11333
Hexose
CID 206
Beta-D-Glucose
CID 64689
L-Fucose
CID 17106
beta-Lactose
CID 6134
(+)-Lactose
CID 440995
Maltitol
CID 493591

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol (CID 102217414) is (2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol is CCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is IRECALVMQPMJAW-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H26O5/c1-2-3-4-5-6-7-17-12-8-10(15)13(16)11(9-14)18-12/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of (2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 262.35 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6S)-6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 102217414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).