[(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate

C18H26O7 — CID 10970272

IUPAC[(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1CC(C)=C(C)C[C@@H]1C=O
InChIInChI=1S/C18H26O7/c1-10-6-15(8-19)16(7-11(10)2)18(25-14(5)22)17(24-13(4)21)9-23-12(3)20/h8,15-18H,6-7,9H2,1-5H3/t15-,16+,17-,18+/m1/s1
InChIKeyOVILBFJWKJZTDP-XDNAFOTISA-N
MW354.40 g/mol
LogP1.97
Rot. Bonds7

About [(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate

[(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate (PubChem CID 10970272) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate
PubChem CID10970272
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name[(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1CC(C)=C(C)C[C@@H]1C=O
InChIInChI=1S/C18H26O7/c1-10-6-15(8-19)16(7-11(10)2)18(25-14(5)22)17(24-13(4)21)9-23-12(3)20/h8,15-18H,6-7,9H2,1-5H3/t15-,16+,17-,18+/m1/s1
InChIKeyOVILBFJWKJZTDP-XDNAFOTISA-N
XLogP1.97
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
CID 134876889
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-(3,4-dimethyl-6-nitrocyclohex-3-en-1-yl)pentyl] acetate
CID 122404605
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
CID 14364379
2,3,4-triacetyloxybutanoic acid
CID 77215762
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate
CID 11474267
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 88860639
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
CID 177427501

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate?
The IUPAC name of [(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate (CID 10970272) is [(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate.
What is the SMILES notation for [(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate?
The canonical SMILES for [(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1CC(C)=C(C)C[C@@H]1C=O.
What is the InChIKey of [(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate?
The InChIKey is OVILBFJWKJZTDP-XDNAFOTISA-N. The full InChI is InChI=1S/C18H26O7/c1-10-6-15(8-19)16(7-11(10)2)18(25-14(5)22)17(24-13(4)21)9-23-12(3)20/h8,15-18H,6-7,9H2,1-5H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate?
[(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate has a molecular weight of 354.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate is sourced from PubChem (CID 10970272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).