(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one

C16H28O8 — CID 140562720

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one
SMILESCCCCCCCOC1=C(OCC(O)CO)[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C16H28O8/c1-2-3-4-5-6-7-22-15-14(23-10-11(19)8-17)13(12(20)9-18)24-16(15)21/h11-13,17-20H,2-10H2,1H3/t11?,12-,13+/m0/s1
InChIKeyHIZUNTUSKSBSMI-LWNNLKQOSA-N
MW348.39 g/mol
LogP-0.17
Rot. Bonds13

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one (PubChem CID 140562720) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one
PubChem CID140562720
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one
SMILESCCCCCCCOC1=C(OCC(O)CO)[C@@H]([C@@H](O)CO)OC1=O
InChIInChI=1S/C16H28O8/c1-2-3-4-5-6-7-22-15-14(23-10-11(19)8-17)13(12(20)9-18)24-16(15)21/h11-13,17-20H,2-10H2,1H3/t11?,12-,13+/m0/s1
InChIKeyHIZUNTUSKSBSMI-LWNNLKQOSA-N
XLogP-0.17
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one (CID 140562720) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one is CCCCCCCOC1=C(OCC(O)CO)[C@@H]([C@@H](O)CO)OC1=O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one?
The InChIKey is HIZUNTUSKSBSMI-LWNNLKQOSA-N. The full InChI is InChI=1S/C16H28O8/c1-2-3-4-5-6-7-22-15-14(23-10-11(19)8-17)13(12(20)9-18)24-16(15)21/h11-13,17-20H,2-10H2,1H3/t11?,12-,13+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one has a molecular weight of 348.39 g/mol, XLogP of -0.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-(2,3-dihydroxypropoxy)-4-heptoxy-2H-furan-5-one is sourced from PubChem (CID 140562720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).