(1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

C12H16O4 — CID 24822731

IUPAC(1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC(C)(C)/C=C/C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C12H16O4/c1-12(2,15-3)5-4-7-6-8(13)10-11(16-10)9(7)14/h4-6,8,10-11,13H,1-3H3/b5-4+/t8-,10+,11-/m1/s1
InChIKeyKZVFQSBTQUJJFF-MZGDZVRXSA-N
MW224.26 g/mol
LogP0.61
Rot. Bonds3

About (1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 24822731) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID24822731
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC(C)(C)/C=C/C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C12H16O4/c1-12(2,15-3)5-4-7-6-8(13)10-11(16-10)9(7)14/h4-6,8,10-11,13H,1-3H3/b5-4+/t8-,10+,11-/m1/s1
InChIKeyKZVFQSBTQUJJFF-MZGDZVRXSA-N
XLogP0.61
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one with MolForge

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Related Compounds

Epoformin
CID 171120
Panepoxydone
CID 11148494
7-Oxabicyclo(4.1.0)hept-3-en-2-one, 5-hydroxy-3-methyl-, (1R,5S,6R)-
CID 155055
(1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10057579
(1s,5r,6s)-4-[(1e)-1-Hepten-1-yl]-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11414080
Panepoxydon
CID 10130519
Epoxysorbicillinol
CID 10491836
5-Hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 13019118
Hydroxy-jesterone
CID 636983
Jesterone
CID 10515747
5-Hydroxy-3-(1-hydroxy-3-methylbut-2-en-1-yl)-7-oxabicyclo(4.1.0)hept-3-en-2-one
CID 161704
(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 6917357

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 24822731) is (1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC(C)(C)/C=C/C1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is KZVFQSBTQUJJFF-MZGDZVRXSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,15-3)5-4-7-6-8(13)10-11(16-10)9(7)14/h4-6,8,10-11,13H,1-3H3/b5-4+/t8-,10+,11-/m1/s1.
What are the key properties of (1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 224.26 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-hydroxy-3-[(E)-3-methoxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 24822731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).