[2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate

C19H24O8 — CID 162998433

IUPAC[2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C=CC(=O)OC1C=CC(OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C19H24O8/c1-6-11(2)19(23)27-17-9-10-18(22)26-16(17)8-7-15(25-14(5)21)12(3)24-13(4)20/h6-10,12,15-17H,1-5H3
InChIKeyDPFFURFUHJXCKF-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.79
Rot. Bonds7

About [2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate

[2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate (PubChem CID 162998433) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is [2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate
PubChem CID162998433
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name[2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C=CC(=O)OC1C=CC(OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C19H24O8/c1-6-11(2)19(23)27-17-9-10-18(22)26-16(17)8-7-15(25-14(5)21)12(3)24-13(4)20/h6-10,12,15-17H,1-5H3
InChIKeyDPFFURFUHJXCKF-UHFFFAOYSA-N
XLogP1.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.79
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phomopsolide B
CID 6442165
Phomopsolide A
CID 6442340
Hyptolide
CID 11485463
[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Pectinolide A
CID 10041041
Spicigeroide
CID 10251859
Anamarine
CID 5477554
[(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 38360362
NCGC00384506-01_C15H20O6_(2S,3S)-2-[(1E,3S,4R)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate
CID 51136346
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
6,7-(E)-Phomopsolide A
CID 10357086
CID 44559465
CID 44559465

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate?
The IUPAC name of [2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate (CID 162998433) is [2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate?
The canonical SMILES for [2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C=CC(=O)OC1C=CC(OC(C)=O)C(C)OC(C)=O.
What is the InChIKey of [2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate?
The InChIKey is DPFFURFUHJXCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O8/c1-6-11(2)19(23)27-17-9-10-18(22)26-16(17)8-7-15(25-14(5)21)12(3)24-13(4)20/h6-10,12,15-17H,1-5H3.
What are the key properties of [2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate?
[2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate has a molecular weight of 380.39 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162998433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).