[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C13H16O5 — CID 139250476

IUPAC[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(/C=C/C(C)(C)O)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C13H16O5/c1-7(14)17-9-6-8(4-5-13(2,3)16)10(15)12-11(9)18-12/h4-6,9,11-12,16H,1-3H3/b5-4+/t9-,11+,12-/m1/s1
InChIKeyCIXIYRAUNYMRNW-LEPVOYDJSA-N
MW252.27 g/mol
LogP0.52
Rot. Bonds3

About [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 139250476) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID139250476
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(/C=C/C(C)(C)O)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C13H16O5/c1-7(14)17-9-6-8(4-5-13(2,3)16)10(15)12-11(9)18-12/h4-6,9,11-12,16H,1-3H3/b5-4+/t9-,11+,12-/m1/s1
InChIKeyCIXIYRAUNYMRNW-LEPVOYDJSA-N
XLogP0.52
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6S)-5-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11735956
methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 11326298
(1R,5S,6R)-5-hydroxy-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11469873
(1R,5R,6R)-5-hydroxy-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 15545799
[(1R,2R,6R)-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 44343462
[(1R,2S,6R)-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 44343777
Tricholomenyn A
CID 10357441
(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 139583266
Peniginsengin E
CID 139590756
[(1R,2S,6R)-4-(7-methyl-3-methylideneoct-6-en-1-ynyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11335584
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 24822730
ethyl (E)-3-[(1R,5R,6R)-5-hydroxy-5-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoate
CID 154710984

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 139250476) is [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is CC(=O)O[C@@H]1C=C(/C=C/C(C)(C)O)C(=O)[C@H]2O[C@H]21.
What is the InChIKey of [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is CIXIYRAUNYMRNW-LEPVOYDJSA-N. The full InChI is InChI=1S/C13H16O5/c1-7(14)17-9-6-8(4-5-13(2,3)16)10(15)12-11(9)18-12/h4-6,9,11-12,16H,1-3H3/b5-4+/t9-,11+,12-/m1/s1.
What are the key properties of [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 252.27 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S)-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 139250476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).