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

C25H38O5 — CID 643712

IUPAC[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(C/C=C/C(C)(C)O)C/C=C(/CO)CC[C@@H]2O[C@]21C
InChIInChI=1S/C25H38O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-16,20-21,26,28H,8-9,13-14,17H2,1-6H3/b12-7+,15-11+,19-10+/t20-,21+,24+,25+/m1/s1
InChIKeyISSYTMWXBGIZDF-XWMBFTBISA-N
MW418.57 g/mol
LogP4.40
Rot. Bonds6

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

[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate (PubChem CID 643712) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-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)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
PubChem CID643712
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(C/C=C/C(C)(C)O)C/C=C(/CO)CC[C@@H]2O[C@]21C
InChIInChI=1S/C25H38O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-16,20-21,26,28H,8-9,13-14,17H2,1-6H3/b12-7+,15-11+,19-10+/t20-,21+,24+,25+/m1/s1
InChIKeyISSYTMWXBGIZDF-XWMBFTBISA-N
XLogP4.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-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)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-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)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate (CID 643712) is [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-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)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-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)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(C/C=C/C(C)(C)O)C/C=C(/CO)CC[C@@H]2O[C@]21C.
What is the InChIKey of [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate?
The InChIKey is ISSYTMWXBGIZDF-XWMBFTBISA-N. The full InChI is InChI=1S/C25H38O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-16,20-21,26,28H,8-9,13-14,17H2,1-6H3/b12-7+,15-11+,19-10+/t20-,21+,24+,25+/m1/s1.
What are the key properties of [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate?
[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate has a molecular weight of 418.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 643712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).