(1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C14H16O5 — CID 10491836

IUPAC(1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@](C)(O)C(O)=C(C)C2=O
InChIInChI=1S/C14H16O5/c1-4-5-6-7-9(15)14-11(17)8(2)10(16)13(3,18)12(14)19-14/h4-7,12,16,18H,1-3H3/b5-4+,7-6+/t12-,13-,14+/m1/s1
InChIKeyZQKLVOTXLJWFAG-RWILMJHPSA-N
MW264.28 g/mol
LogP0.99
Rot. Bonds3

About (1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10491836) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10491836
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@](C)(O)C(O)=C(C)C2=O
InChIInChI=1S/C14H16O5/c1-4-5-6-7-9(15)14-11(17)8(2)10(16)13(3,18)12(14)19-14/h4-7,12,16,18H,1-3H3/b5-4+,7-6+/t12-,13-,14+/m1/s1
InChIKeyZQKLVOTXLJWFAG-RWILMJHPSA-N
XLogP0.99
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10491836) is (1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is C/C=C/C=C/C(=O)[C@@]12O[C@@H]1[C@](C)(O)C(O)=C(C)C2=O.
What is the InChIKey of (1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is ZQKLVOTXLJWFAG-RWILMJHPSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-5-6-7-9(15)14-11(17)8(2)10(16)13(3,18)12(14)19-14/h4-7,12,16,18H,1-3H3/b5-4+,7-6+/t12-,13-,14+/m1/s1.
What are the key properties of (1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 264.28 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10491836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).