[(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate

C28H40O7 — CID 162900495

IUPAC[(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)OC/C=C(/C)CC/C=C(\C)[C@H](C/C=C1/C(=O)O[C@H](C=C(C)C)[C@H]1O)OC(C)=O
InChIInChI=1S/C28H40O7/c1-8-19(4)17-26(30)33-15-14-20(5)10-9-11-21(6)24(34-22(7)29)13-12-23-27(31)25(16-18(2)3)35-28(23)32/h11-12,14,16-17,24-25,27,31H,8-10,13,15H2,1-7H3/b19-17+,20-14-,21-11+,23-12+/t24-,25+,27-/m0/s1
InChIKeyIFIXNNUDHKJNPR-GKXYZBGRSA-N
MW488.62 g/mol
LogP5.06
Rot. Bonds12

About [(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate

[(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate (PubChem CID 162900495) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is [(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate
PubChem CID162900495
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name[(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)OC/C=C(/C)CC/C=C(\C)[C@H](C/C=C1/C(=O)O[C@H](C=C(C)C)[C@H]1O)OC(C)=O
InChIInChI=1S/C28H40O7/c1-8-19(4)17-26(30)33-15-14-20(5)10-9-11-21(6)24(34-22(7)29)13-12-23-27(31)25(16-18(2)3)35-28(23)32/h11-12,14,16-17,24-25,27,31H,8-10,13,15H2,1-7H3/b19-17+,20-14-,21-11+,23-12+/t24-,25+,27-/m0/s1
InChIKeyIFIXNNUDHKJNPR-GKXYZBGRSA-N
XLogP5.06
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.06
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'}

Analyze [(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate?
The IUPAC name of [(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate (CID 162900495) is [(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate.
What is the SMILES notation for [(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate?
The canonical SMILES for [(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate is CC/C(C)=C/C(=O)OC/C=C(/C)CC/C=C(\C)[C@H](C/C=C1/C(=O)O[C@H](C=C(C)C)[C@H]1O)OC(C)=O.
What is the InChIKey of [(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate?
The InChIKey is IFIXNNUDHKJNPR-GKXYZBGRSA-N. The full InChI is InChI=1S/C28H40O7/c1-8-19(4)17-26(30)33-15-14-20(5)10-9-11-21(6)24(34-22(7)29)13-12-23-27(31)25(16-18(2)3)35-28(23)32/h11-12,14,16-17,24-25,27,31H,8-10,13,15H2,1-7H3/b19-17+,20-14-,21-11+,23-12+/t24-,25+,27-/m0/s1.
What are the key properties of [(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate?
[(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate has a molecular weight of 488.62 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6E,8S,10E)-8-acetyloxy-10-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] (E)-3-methylpent-2-enoate is sourced from PubChem (CID 162900495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).