(6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one

C15H24O4 — CID 14543236

IUPAC(6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)C[C@H](C)[C@H]1C[C@H](O)[C@@](C)(O)[C@H]2O[C@@H]12
InChIInChI=1S/C15H24O4/c1-8(2)5-10(16)6-9(3)11-7-12(17)15(4,18)14-13(11)19-14/h5,9,11-14,17-18H,6-7H2,1-4H3/t9-,11+,12-,13-,14-,15+/m0/s1
InChIKeyYFDIAFVTFRYMNI-WUXGHAJSSA-N
MW268.35 g/mol
LogP1.45
Rot. Bonds4

About (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one

(6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one (PubChem CID 14543236) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one.

Molecular Properties

Compound Name(6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one
PubChem CID14543236
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)C[C@H](C)[C@H]1C[C@H](O)[C@@](C)(O)[C@H]2O[C@@H]12
InChIInChI=1S/C15H24O4/c1-8(2)5-10(16)6-9(3)11-7-12(17)15(4,18)14-13(11)19-14/h5,9,11-14,17-18H,6-7H2,1-4H3/t9-,11+,12-,13-,14-,15+/m0/s1
InChIKeyYFDIAFVTFRYMNI-WUXGHAJSSA-N
XLogP1.45
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one?
The IUPAC name of (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one (CID 14543236) is (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one.
What is the SMILES notation for (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one?
The canonical SMILES for (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one is CC(C)=CC(=O)C[C@H](C)[C@H]1C[C@H](O)[C@@](C)(O)[C@H]2O[C@@H]12.
What is the InChIKey of (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one?
The InChIKey is YFDIAFVTFRYMNI-WUXGHAJSSA-N. The full InChI is InChI=1S/C15H24O4/c1-8(2)5-10(16)6-9(3)11-7-12(17)15(4,18)14-13(11)19-14/h5,9,11-14,17-18H,6-7H2,1-4H3/t9-,11+,12-,13-,14-,15+/m0/s1.
What are the key properties of (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one?
(6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one has a molecular weight of 268.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one is sourced from PubChem (CID 14543236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).