[(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate

C8H10O4 — CID 101069328

IUPAC[(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate
SMILESCC(=O)OC1=CC[C@@H](O)[C@H]2O[C@@H]12
InChIInChI=1S/C8H10O4/c1-4(9)11-6-3-2-5(10)7-8(6)12-7/h3,5,7-8,10H,2H2,1H3/t5-,7-,8+/m1/s1
InChIKeyWPTXVCLGFNYAPG-NJUXHZRNSA-N
MW170.16 g/mol
LogP-0.03
Rot. Bonds1

About [(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate

[(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate (PubChem CID 101069328) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is [(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate
PubChem CID101069328
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name[(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate
SMILESCC(=O)OC1=CC[C@@H](O)[C@H]2O[C@@H]12
InChIInChI=1S/C8H10O4/c1-4(9)11-6-3-2-5(10)7-8(6)12-7/h3,5,7-8,10H,2H2,1H3/t5-,7-,8+/m1/s1
InChIKeyWPTXVCLGFNYAPG-NJUXHZRNSA-N
XLogP-0.03
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6S)-2-acetyloxybicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 66902478
(2-bromo-5-oxo-2H-furan-3-yl) acetate
CID 14526742
methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate
CID 10583569
[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate
CID 54059922
(4-acetyloxy-2,5-dioxofuran-3-yl) acetate
CID 8597
[4-hydroxy-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl] acetate
CID 167074340
(4-oxocyclohexen-1-yl) acetate
CID 175199899
(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate
CID 138976903
[2,6-bis(2-propan-2-ylphenyl)phenyl] acetate
CID 101088092
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 1331660
[2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate
CID 91606020

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate?
The IUPAC name of [(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate (CID 101069328) is [(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate.
What is the SMILES notation for [(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate?
The canonical SMILES for [(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate is CC(=O)OC1=CC[C@@H](O)[C@H]2O[C@@H]12.
What is the InChIKey of [(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate?
The InChIKey is WPTXVCLGFNYAPG-NJUXHZRNSA-N. The full InChI is InChI=1S/C8H10O4/c1-4(9)11-6-3-2-5(10)7-8(6)12-7/h3,5,7-8,10H,2H2,1H3/t5-,7-,8+/m1/s1.
What are the key properties of [(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate?
[(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate has a molecular weight of 170.16 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate is sourced from PubChem (CID 101069328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).