[(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] (Z)-2-methylbut-2-enoate

C27H38O7 — CID 162931236

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] (Z)-2-methylbut-2-enoate
SMILESC/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/C27H38O7/c1-8-19(5)26(30)32-15-14-18(4)10-9-11-20(6)23(33-21(7)28)13-12-22-25(29)24(16-17(2)3)34-27(22)31/h8,11-12,14,16,23-25,29H,9-10,13,15H2,1-7H3/b18-14-,19-8-,20-11+,22-12+/t23-,24+,25-/m0/s1
InChIKeyHHTIRRPXBFOLAU-DNHWIGEVSA-N
MW474.59 g/mol
LogP4.67
Rot. Bonds11

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] (Z)-2-methylbut-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] (Z)-2-methylbut-2-enoate (PubChem CID 162931236) has the molecular formula C27H38O7 and a molecular weight of 474.59 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] (Z)-2-methylbut-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] (Z)-2-methylbut-2-enoate
PubChem CID162931236
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
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] (Z)-2-methylbut-2-enoate
SMILESC/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/C27H38O7/c1-8-19(5)26(30)32-15-14-18(4)10-9-11-20(6)23(33-21(7)28)13-12-22-25(29)24(16-17(2)3)34-27(22)31/h8,11-12,14,16,23-25,29H,9-10,13,15H2,1-7H3/b18-14-,19-8-,20-11+,22-12+/t23-,24+,25-/m0/s1
InChIKeyHHTIRRPXBFOLAU-DNHWIGEVSA-N
XLogP4.67
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.67
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] (Z)-2-methylbut-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] (Z)-2-methylbut-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] (Z)-2-methylbut-2-enoate (CID 162931236) 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] (Z)-2-methylbut-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] (Z)-2-methylbut-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] (Z)-2-methylbut-2-enoate is C/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] (Z)-2-methylbut-2-enoate?
The InChIKey is HHTIRRPXBFOLAU-DNHWIGEVSA-N. The full InChI is InChI=1S/C27H38O7/c1-8-19(5)26(30)32-15-14-18(4)10-9-11-20(6)23(33-21(7)28)13-12-22-25(29)24(16-17(2)3)34-27(22)31/h8,11-12,14,16,23-25,29H,9-10,13,15H2,1-7H3/b18-14-,19-8-,20-11+,22-12+/t23-,24+,25-/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] (Z)-2-methylbut-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] (Z)-2-methylbut-2-enoate has a molecular weight of 474.59 g/mol, XLogP of 4.67, 11 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] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162931236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).