[(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate

C15H20O8 — CID 10616238

IUPAC[(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CC=C[C@H]1OC(C)=O
InChIInChI=1S/C15H20O8/c1-8(16)20-12-6-5-7-13(21-9(2)17)15(23-11(4)19)14(12)22-10(3)18/h5-6,12-15H,7H2,1-4H3/t12-,13-,14+,15-/m1/s1
InChIKeyCVMROLROAFZEOV-APIJFGDWSA-N
MW328.32 g/mol
LogP0.67
Rot. Bonds4

About [(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate

[(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate (PubChem CID 10616238) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is [(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate
PubChem CID10616238
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name[(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CC=C[C@H]1OC(C)=O
InChIInChI=1S/C15H20O8/c1-8(16)20-12-6-5-7-13(21-9(2)17)15(23-11(4)19)14(12)22-10(3)18/h5-6,12-15H,7H2,1-4H3/t12-,13-,14+,15-/m1/s1
InChIKeyCVMROLROAFZEOV-APIJFGDWSA-N
XLogP0.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Boronolide
CID 10474298
Hyptolide
CID 11485463
Anamarine
CID 5477554
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
Spicigeroide
CID 10251859
methyl (E)-4-[(2R,3S)-3-acetyloxyoxan-2-yl]but-2-enoate
CID 44397639
[(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 14757882
Synargentolide A
CID 44512486
[(E,2S,3R,4R)-3,4-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
CID 102316548
[(2S,3S)-6-oxo-2-[(Z,3S,4S,6R)-3,4,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 163059530
[(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 11430236
10-Epi-anamarine
CID 45028006

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate?
The IUPAC name of [(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate (CID 10616238) is [(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CC=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate?
The InChIKey is CVMROLROAFZEOV-APIJFGDWSA-N. The full InChI is InChI=1S/C15H20O8/c1-8(16)20-12-6-5-7-13(21-9(2)17)15(23-11(4)19)14(12)22-10(3)18/h5-6,12-15H,7H2,1-4H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of [(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate?
[(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate has a molecular weight of 328.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S,7R)-5,6,7-triacetyloxycyclohept-3-en-1-yl] acetate is sourced from PubChem (CID 10616238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).