[(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate

C11H16O5 — CID 10977225

IUPAC[(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CC(O)C1
InChIInChI=1S/C11H16O5/c1-7(12)15-10-3-4-11(16-8(2)13)6-9(14)5-10/h3-4,9-11,14H,5-6H2,1-2H3/t9?,10-,11+
InChIKeySORHWMSDPOZQIM-FGWVZKOKSA-N
MW228.24 g/mol
LogP0.56
Rot. Bonds2

About [(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate

[(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate (PubChem CID 10977225) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate
PubChem CID10977225
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CC(O)C1
InChIInChI=1S/C11H16O5/c1-7(12)15-10-3-4-11(16-8(2)13)6-9(14)5-10/h3-4,9-11,14H,5-6H2,1-2H3/t9?,10-,11+
InChIKeySORHWMSDPOZQIM-FGWVZKOKSA-N
XLogP0.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Chloriolide
CID 11608282
(3E,5E,7E,14E,16E,18E)-10,12-dihydroxy-22-(2-hydroxypropyl)-20-methoxy-1-oxacyclodocosa-3,5,7,14,16,18-hexaen-2-one
CID 11676384
Cryptocaryol A
CID 54586900
(6R)-6-[(2R,4R,6R,8R,10S)-2,4,6,8,10-pentahydroxypentacosyl]-5,6-dihydro-2H-pyran-2-one
CID 71761758
(2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one
CID 122178734
Pestalotioprolide F
CID 134137016
Pestalotioprolide E
CID 134139771
(2R)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231438
(2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231439
(2R)-2-[(2R,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231440
(2S)-2-[(2R,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231441
(2R)-2-[(2S,4R)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 53231537

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate (CID 10977225) is [(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CC(O)C1.
What is the InChIKey of [(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate?
The InChIKey is SORHWMSDPOZQIM-FGWVZKOKSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(12)15-10-3-4-11(16-8(2)13)6-9(14)5-10/h3-4,9-11,14H,5-6H2,1-2H3/t9?,10-,11+.
What are the key properties of [(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate?
[(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate has a molecular weight of 228.24 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-acetyloxy-6-hydroxycyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 10977225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).