(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal

C9H16O7 — CID 90134837

IUPAC(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal
SMILESCC(=O)C[C@](O)(C=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O7/c1-5(12)2-9(16,4-11)8(15)7(14)6(13)3-10/h4,6-8,10,13-16H,2-3H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeyBDAVMQVKZQWPKH-XGEHTFHBSA-N
MW236.22 g/mol
LogP-3.03
Rot. Bonds7

About (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal (PubChem CID 90134837) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal
PubChem CID90134837
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal
SMILESCC(=O)C[C@](O)(C=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O7/c1-5(12)2-9(16,4-11)8(15)7(14)6(13)3-10/h4,6-8,10,13-16H,2-3H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeyBDAVMQVKZQWPKH-XGEHTFHBSA-N
XLogP-3.03
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-3.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal?
The IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal (CID 90134837) is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal.
What is the SMILES notation for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal?
The canonical SMILES for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal is CC(=O)C[C@](O)(C=O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal?
The InChIKey is BDAVMQVKZQWPKH-XGEHTFHBSA-N. The full InChI is InChI=1S/C9H16O7/c1-5(12)2-9(16,4-11)8(15)7(14)6(13)3-10/h4,6-8,10,13-16H,2-3H2,1H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal?
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal has a molecular weight of 236.22 g/mol, XLogP of -3.03, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2-(2-oxopropyl)hexanal is sourced from PubChem (CID 90134837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).