[(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate

C20H28O7 — CID 146682462

IUPAC[(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@H](OC(C)=O)[C@H](O)[C@@H](CCC)OC1=O
InChIInChI=1S/C20H28O7/c1-4-6-7-13-18(22)26-17-12-9-8-11-16(25-14(3)21)19(23)15(10-5-2)27-20(17)24/h4,6-8,11,13,15-17,19,23H,5,9-10,12H2,1-3H3/b6-4+,11-8+,13-7+/t15-,16+,17+,19-/m1/s1
InChIKeyWLZRYJJQSQDHOT-QCBHEWSLSA-N
MW380.44 g/mol
LogP2.38
Rot. Bonds6

About [(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate

[(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 146682462) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID146682462
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@H](OC(C)=O)[C@H](O)[C@@H](CCC)OC1=O
InChIInChI=1S/C20H28O7/c1-4-6-7-13-18(22)26-17-12-9-8-11-16(25-14(3)21)19(23)15(10-5-2)27-20(17)24/h4,6-8,11,13,15-17,19,23H,5,9-10,12H2,1-3H3/b6-4+,11-8+,13-7+/t15-,16+,17+,19-/m1/s1
InChIKeyWLZRYJJQSQDHOT-QCBHEWSLSA-N
XLogP2.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate (CID 146682462) is [(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@H](OC(C)=O)[C@H](O)[C@@H](CCC)OC1=O.
What is the InChIKey of [(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is WLZRYJJQSQDHOT-QCBHEWSLSA-N. The full InChI is InChI=1S/C20H28O7/c1-4-6-7-13-18(22)26-17-12-9-8-11-16(25-14(3)21)19(23)15(10-5-2)27-20(17)24/h4,6-8,11,13,15-17,19,23H,5,9-10,12H2,1-3H3/b6-4+,11-8+,13-7+/t15-,16+,17+,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate?
[(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 380.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 146682462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).