(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid

C12H20O7 — CID 22801962

IUPAC(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid
SMILESC=CCO[C@@](CC=C)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H20O7/c1-3-5-12(11(17)18,19-6-4-2)10(16)9(15)8(14)7-13/h3-4,8-10,13-16H,1-2,5-7H2,(H,17,18)/t8-,9-,10+,12-/m1/s1
InChIKeyDRPMUNIZPCNNFH-MWGHHZFTSA-N
MW276.28 g/mol
LogP-1.34
Rot. Bonds10

About (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid

(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid (PubChem CID 22801962) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid
PubChem CID22801962
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid
SMILESC=CCO[C@@](CC=C)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H20O7/c1-3-5-12(11(17)18,19-6-4-2)10(16)9(15)8(14)7-13/h3-4,8-10,13-16H,1-2,5-7H2,(H,17,18)/t8-,9-,10+,12-/m1/s1
InChIKeyDRPMUNIZPCNNFH-MWGHHZFTSA-N
XLogP-1.34
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid (CID 22801962) is (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid is C=CCO[C@@](CC=C)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid?
The InChIKey is DRPMUNIZPCNNFH-MWGHHZFTSA-N. The full InChI is InChI=1S/C12H20O7/c1-3-5-12(11(17)18,19-6-4-2)10(16)9(15)8(14)7-13/h3-4,8-10,13-16H,1-2,5-7H2,(H,17,18)/t8-,9-,10+,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid?
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid has a molecular weight of 276.28 g/mol, XLogP of -1.34, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid is sourced from PubChem (CID 22801962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).