[(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate

C21H30O6 — CID 11545343

IUPAC[(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CCC)OC1=O
InChIInChI=1S/C21H30O6/c1-5-7-8-14-18(22)24-17-13-10-9-12-16-19(27-21(3,4)26-16)15(11-6-2)25-20(17)23/h5,7-9,12,14-17,19H,6,10-11,13H2,1-4H3/b7-5+,12-9+,14-8+/t15-,16+,17+,19-/m1/s1
InChIKeyCAAFHASEXJZVMA-YLRFGFAZSA-N
MW378.47 g/mol
LogP3.61
Rot. Bonds5

About [(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate

[(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 11545343) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID11545343
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CCC)OC1=O
InChIInChI=1S/C21H30O6/c1-5-7-8-14-18(22)24-17-13-10-9-12-16-19(27-21(3,4)26-16)15(11-6-2)25-20(17)23/h5,7-9,12,14-17,19H,6,10-11,13H2,1-4H3/b7-5+,12-9+,14-8+/t15-,16+,17+,19-/m1/s1
InChIKeyCAAFHASEXJZVMA-YLRFGFAZSA-N
XLogP3.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate with MolForge

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Related Compounds

Pinolidoxin
CID 5281169
[(2R,3S,4S,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
CID 11522927
[(2R,3S,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
CID 40473197
(3,4-Dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) hexa-2,4-dienoate
CID 441576
Bellidisin B
CID 146682462
[(2R,3R,4S,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
CID 162956955
(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
[(2S,3R,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
CID 51399537
[(2S,3S,4R,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
CID 40768300
(3aR,4R,7S,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830523
(3aR,4R,7R,10E,11aS)-7-(methoxymethoxy)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830617

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate (CID 11545343) is [(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CCC)OC1=O.
What is the InChIKey of [(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is CAAFHASEXJZVMA-YLRFGFAZSA-N. The full InChI is InChI=1S/C21H30O6/c1-5-7-8-14-18(22)24-17-13-10-9-12-16-19(27-21(3,4)26-16)15(11-6-2)25-20(17)23/h5,7-9,12,14-17,19H,6,10-11,13H2,1-4H3/b7-5+,12-9+,14-8+/t15-,16+,17+,19-/m1/s1.
What are the key properties of [(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate?
[(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 378.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,10E,11aS)-2,2-dimethyl-6-oxo-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-7-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 11545343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).