[(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate

C14H18O7 — CID 10613997

IUPAC[(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C14H18O7/c1-4-11(17)20-13-9(16)6-7-10(19-8(3)15)14(13)21-12(18)5-2/h6-7,10,13-14H,4-5H2,1-3H3/t10-,13-,14-/m1/s1
InChIKeyZSWLVYKVIIOFBO-LERXQTSPSA-N
MW298.29 g/mol
LogP0.70
Rot. Bonds5

About [(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate

[(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate (PubChem CID 10613997) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is [(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate.

Molecular Properties

Compound Name[(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate
PubChem CID10613997
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name[(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](OC(=O)CC)C(=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C14H18O7/c1-4-11(17)20-13-9(16)6-7-10(19-8(3)15)14(13)21-12(18)5-2/h6-7,10,13-14H,4-5H2,1-3H3/t10-,13-,14-/m1/s1
InChIKeyZSWLVYKVIIOFBO-LERXQTSPSA-N
XLogP0.70
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate with MolForge

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Related Compounds

[(1S,5R,6R)-6-acetyloxy-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
CID 10680831
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
methyl 2-(2-acetyloxy-5-oxocyclopent-3-en-1-yl)acetate
CID 14089289
[5-(2-methoxyacetyl)oxy-4-oxocyclopent-2-en-1-yl] 2-methoxyacetate
CID 10199038
(4-oxo-5-pentylcyclopent-2-en-1-yl) acetate
CID 14097491
[(3R,4R,5R)-4,5-dihydroxy-2-oxooxan-3-yl] propanoate
CID 70248013
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
(6-methyl-5-oxo-2H-pyran-2-yl) acetate
CID 13031642
(3-acetyloxycyclohexyl) propanoate;ethane
CID 142313832

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate?
The IUPAC name of [(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate (CID 10613997) is [(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate.
What is the SMILES notation for [(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate?
The canonical SMILES for [(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate is CCC(=O)O[C@H]1[C@H](OC(=O)CC)C(=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate?
The InChIKey is ZSWLVYKVIIOFBO-LERXQTSPSA-N. The full InChI is InChI=1S/C14H18O7/c1-4-11(17)20-13-9(16)6-7-10(19-8(3)15)14(13)21-12(18)5-2/h6-7,10,13-14H,4-5H2,1-3H3/t10-,13-,14-/m1/s1.
What are the key properties of [(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate?
[(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate has a molecular weight of 298.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S)-2-acetyloxy-5-oxo-6-propanoyloxycyclohex-3-en-1-yl] propanoate is sourced from PubChem (CID 10613997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).