[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate

C25H36O4 — CID 11258097

IUPAC[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
SMILESC=C(C)/C=C/C[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1
InChIInChI=1S/C25H36O4/c1-18(2)8-7-13-24(5)14-11-20(17-26)9-10-22-25(6,29-22)21(12-15-24)28-23(27)16-19(3)4/h7-8,11-12,15-16,21-22,26H,1,9-10,13-14,17H2,2-6H3/b8-7+,15-12+,20-11+/t21-,22+,24+,25+/m1/s1
InChIKeyCZECWCCJJGKHQY-HFHNTLNYSA-N
MW400.56 g/mol
LogP5.21
Rot. Bonds6

About [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate

[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate (PubChem CID 11258097) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
PubChem CID11258097
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
SMILESC=C(C)/C=C/C[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1
InChIInChI=1S/C25H36O4/c1-18(2)8-7-13-24(5)14-11-20(17-26)9-10-22-25(6,29-22)21(12-15-24)28-23(27)16-19(3)4/h7-8,11-12,15-16,21-22,26H,1,9-10,13-14,17H2,2-6H3/b8-7+,15-12+,20-11+/t21-,22+,24+,25+/m1/s1
InChIKeyCZECWCCJJGKHQY-HFHNTLNYSA-N
XLogP5.21
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate (CID 11258097) is [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate is C=C(C)/C=C/C[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1.
What is the InChIKey of [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate?
The InChIKey is CZECWCCJJGKHQY-HFHNTLNYSA-N. The full InChI is InChI=1S/C25H36O4/c1-18(2)8-7-13-24(5)14-11-20(17-26)9-10-22-25(6,29-22)21(12-15-24)28-23(27)16-19(3)4/h7-8,11-12,15-16,21-22,26H,1,9-10,13-14,17H2,2-6H3/b8-7+,15-12+,20-11+/t21-,22+,24+,25+/m1/s1.
What are the key properties of [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate?
[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate has a molecular weight of 400.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-5-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 11258097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).