(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid

C10H16O8 — CID 121303625

IUPAC(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid
SMILESC=CC[C@](O)(C(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O8/c1-2-3-10(18,8(15)9(16)17)7(14)6(13)5(12)4-11/h2,5-7,11-14,18H,1,3-4H2,(H,16,17)/t5-,6-,7+,10-/m1/s1
InChIKeyPTAZZEXECIYATN-QGOVLLJGSA-N
MW264.23 g/mol
LogP-2.98
Rot. Bonds8

About (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid

(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid (PubChem CID 121303625) has the molecular formula C10H16O8 and a molecular weight of 264.23 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid.

Molecular Properties

Compound Name(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid
PubChem CID121303625
Molecular FormulaC10H16O8
Molecular Weight264.23 g/mol
Exact Mass264.08
IUPAC Name(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid
SMILESC=CC[C@](O)(C(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O8/c1-2-3-10(18,8(15)9(16)17)7(14)6(13)5(12)4-11/h2,5-7,11-14,18H,1,3-4H2,(H,16,17)/t5-,6-,7+,10-/m1/s1
InChIKeyPTAZZEXECIYATN-QGOVLLJGSA-N
XLogP-2.98
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.23
LogP ≤ 5-2.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid?
The IUPAC name of (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid (CID 121303625) is (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid.
What is the SMILES notation for (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid?
The canonical SMILES for (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid is C=CC[C@](O)(C(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid?
The InChIKey is PTAZZEXECIYATN-QGOVLLJGSA-N. The full InChI is InChI=1S/C10H16O8/c1-2-3-10(18,8(15)9(16)17)7(14)6(13)5(12)4-11/h2,5-7,11-14,18H,1,3-4H2,(H,16,17)/t5-,6-,7+,10-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid?
(3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid has a molecular weight of 264.23 g/mol, XLogP of -2.98, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxo-3-prop-2-enylheptanoic acid is sourced from PubChem (CID 121303625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).