[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate

C15H24O7 — CID 101022925

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate
SMILESCC(C)=CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+/t10-,11-,12+,13-,15+/m1/s1
InChIKeyBHPXBBXWEPCSOK-OIZISVETSA-N
MW316.35 g/mol
LogP-0.37
Rot. Bonds5

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate (PubChem CID 101022925) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate
PubChem CID101022925
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate
SMILESCC(C)=CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+/t10-,11-,12+,13-,15+/m1/s1
InChIKeyBHPXBBXWEPCSOK-OIZISVETSA-N
XLogP-0.37
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate (CID 101022925) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate is CC(C)=CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate?
The InChIKey is BHPXBBXWEPCSOK-OIZISVETSA-N. The full InChI is InChI=1S/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+/t10-,11-,12+,13-,15+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate has a molecular weight of 316.35 g/mol, XLogP of -0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E)-2,6-dimethylhepta-2,5-dienoate is sourced from PubChem (CID 101022925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).