3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal

C13H24O12 — CID 162852200

IUPAC3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal
SMILESO=CC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C13H24O12/c14-1-4(17)7(18)10(21)8(19)5(2-15)24-13-12(23)11(22)9(20)6(3-16)25-13/h2,4-14,16-23H,1,3H2
InChIKeyPQKZBISFNFBDTF-UHFFFAOYSA-N
MW372.32 g/mol
LogP-6.19
Rot. Bonds9

About 3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal

3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal (PubChem CID 162852200) has the molecular formula C13H24O12 and a molecular weight of 372.32 g/mol. Its IUPAC name is 3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal.

Molecular Properties

Compound Name3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal
PubChem CID162852200
Molecular FormulaC13H24O12
Molecular Weight372.32 g/mol
Exact Mass372.13
IUPAC Name3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal
SMILESO=CC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C13H24O12/c14-1-4(17)7(18)10(21)8(19)5(2-15)24-13-12(23)11(22)9(20)6(3-16)25-13/h2,4-14,16-23H,1,3H2
InChIKeyPQKZBISFNFBDTF-UHFFFAOYSA-N
XLogP-6.19
TPSA217.60 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500372.32
LogP ≤ 5-6.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal?
The IUPAC name of 3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal (CID 162852200) is 3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal.
What is the SMILES notation for 3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal?
The canonical SMILES for 3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal is O=CC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal?
The InChIKey is PQKZBISFNFBDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O12/c14-1-4(17)7(18)10(21)8(19)5(2-15)24-13-12(23)11(22)9(20)6(3-16)25-13/h2,4-14,16-23H,1,3H2.
What are the key properties of 3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal?
3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal has a molecular weight of 372.32 g/mol, XLogP of -6.19, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7-pentahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanal is sourced from PubChem (CID 162852200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).