(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol

C12H24O5 — CID 70514431

IUPAC(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
SMILESCCCCCCCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H24O5/c1-2-3-4-5-6-7-16-12-11(15)10(14)9(13)8-17-12/h9-15H,2-8H2,1H3/t9-,10+,11-,12+/m1/s1
InChIKeyVPZOXBIXIXVLTM-KXNHARMFSA-N
MW248.32 g/mol
LogP0.41
Rot. Bonds7

About (2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol (PubChem CID 70514431) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
PubChem CID70514431
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
SMILESCCCCCCCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H24O5/c1-2-3-4-5-6-7-16-12-11(15)10(14)9(13)8-17-12/h9-15H,2-8H2,1H3/t9-,10+,11-,12+/m1/s1
InChIKeyVPZOXBIXIXVLTM-KXNHARMFSA-N
XLogP0.41
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.41
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol (CID 70514431) is (2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol is CCCCCCCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol?
The InChIKey is VPZOXBIXIXVLTM-KXNHARMFSA-N. The full InChI is InChI=1S/C12H24O5/c1-2-3-4-5-6-7-16-12-11(15)10(14)9(13)8-17-12/h9-15H,2-8H2,1H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol?
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol has a molecular weight of 248.32 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol is sourced from PubChem (CID 70514431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).