(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one

C11H20O10 — CID 5460149

IUPAC(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one
SMILESO=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O10/c12-1-4(14)7(16)8(17)5(15)3-20-11-10(19)9(18)6(2-13)21-11/h4,6-14,16-19H,1-3H2/t4-,6-,7-,8-,9-,10+,11-/m1/s1
InChIKeyKPMCTJNYSBBNPK-CKWVLFJBSA-N
MW312.27 g/mol
LogP-4.91
Rot. Bonds8

About (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one

(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one (PubChem CID 5460149) has the molecular formula C11H20O10 and a molecular weight of 312.27 g/mol. Its IUPAC name is (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one
PubChem CID5460149
Molecular FormulaC11H20O10
Molecular Weight312.27 g/mol
Exact Mass312.11
IUPAC Name(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one
SMILESO=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H20O10/c12-1-4(14)7(16)8(17)5(15)3-20-11-10(19)9(18)6(2-13)21-11/h4,6-14,16-19H,1-3H2/t4-,6-,7-,8-,9-,10+,11-/m1/s1
InChIKeyKPMCTJNYSBBNPK-CKWVLFJBSA-N
XLogP-4.91
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.27
LogP ≤ 5-4.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one (CID 5460149) is (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one is O=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one?
The InChIKey is KPMCTJNYSBBNPK-CKWVLFJBSA-N. The full InChI is InChI=1S/C11H20O10/c12-1-4(14)7(16)8(17)5(15)3-20-11-10(19)9(18)6(2-13)21-11/h4,6-14,16-19H,1-3H2/t4-,6-,7-,8-,9-,10+,11-/m1/s1.
What are the key properties of (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one?
(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one has a molecular weight of 312.27 g/mol, XLogP of -4.91, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one is sourced from PubChem (CID 5460149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).