3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

C12H22O11 — CID 14149419

IUPAC3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
SMILESO=C(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4,6-15,17-21H,1-3H2
InChIKeyNMELTECMHKKXLF-UHFFFAOYSA-N
MW342.30 g/mol
LogP-5.55
Rot. Bonds8

About 3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one (PubChem CID 14149419) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
PubChem CID14149419
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
SMILESO=C(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4,6-15,17-21H,1-3H2
InChIKeyNMELTECMHKKXLF-UHFFFAOYSA-N
XLogP-5.55
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.30
LogP ≤ 5-5.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The IUPAC name of 3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one (CID 14149419) is 3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The canonical SMILES for 3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one is O=C(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)CO.
What is the InChIKey of 3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
The InChIKey is NMELTECMHKKXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4,6-15,17-21H,1-3H2.
What are the key properties of 3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one?
3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one has a molecular weight of 342.30 g/mol, XLogP of -5.55, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one is sourced from PubChem (CID 14149419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).