[(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate

C19H26O8 — CID 162402951

IUPAC[(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
SMILESCC(=O)O[C@@H]([C@@H](/C=C/[C@H]1CC=CC(=O)O1)OC(C)=O)[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C19H26O8/c1-11(2)18(25-13(4)21)19(26-14(5)22)16(24-12(3)20)10-9-15-7-6-8-17(23)27-15/h6,8-11,15-16,18-19H,7H2,1-5H3/b10-9+/t15-,16-,18+,19+/m1/s1
InChIKeyKBQXYSHSOHGWJW-ZQMHWGRASA-N
MW382.41 g/mol
LogP1.87
Rot. Bonds8

About [(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate

[(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate (PubChem CID 162402951) has the molecular formula C19H26O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is [(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
PubChem CID162402951
Molecular FormulaC19H26O8
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name[(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
SMILESCC(=O)O[C@@H]([C@@H](/C=C/[C@H]1CC=CC(=O)O1)OC(C)=O)[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C19H26O8/c1-11(2)18(25-13(4)21)19(26-14(5)22)16(24-12(3)20)10-9-15-7-6-8-17(23)27-15/h6,8-11,15-16,18-19H,7H2,1-5H3/b10-9+/t15-,16-,18+,19+/m1/s1
InChIKeyKBQXYSHSOHGWJW-ZQMHWGRASA-N
XLogP1.87
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.87
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'}

Analyze [(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Boronolide
CID 10474298
Hyptolide
CID 11485463
Pectinolide A
CID 10041041
Anamarine
CID 5477554
10-Epi-Olguine
CID 6442294
Latrunculeic Acid
CID 11426344
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
Spicigeroide
CID 10251859
[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate
CID 14757880
Umuravumbolide
CID 11161084
[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 163189224

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?
The IUPAC name of [(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate (CID 162402951) is [(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate.
What is the SMILES notation for [(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?
The canonical SMILES for [(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate is CC(=O)O[C@@H]([C@@H](/C=C/[C@H]1CC=CC(=O)O1)OC(C)=O)[C@@H](OC(C)=O)C(C)C.
What is the InChIKey of [(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?
The InChIKey is KBQXYSHSOHGWJW-ZQMHWGRASA-N. The full InChI is InChI=1S/C19H26O8/c1-11(2)18(25-13(4)21)19(26-14(5)22)16(24-12(3)20)10-9-15-7-6-8-17(23)27-15/h6,8-11,15-16,18-19H,7H2,1-5H3/b10-9+/t15-,16-,18+,19+/m1/s1.
What are the key properties of [(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate?
[(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate has a molecular weight of 382.41 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R,5S)-4,5-diacetyloxy-6-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate is sourced from PubChem (CID 162402951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).