(2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

C28H30O8 — CID 24755059

IUPAC(2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C28H30O8/c1-18(22(29)30)8-7-14-26(2)21-13-16-27(25(33)36-26)15-11-20(23(31)34-3)12-17-28(21,27)35-24(32)19-9-5-4-6-10-19/h4-11,14,21H,12-13,15-17H2,1-3H3,(H,29,30)/b14-7+,18-8+/t21-,26+,27+,28-/m0/s1
InChIKeyFYFLNWVNUDIWHZ-DSCYRWMBSA-N
MW494.54 g/mol
LogP4.16
Rot. Bonds6

About (2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

(2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 24755059) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
PubChem CID24755059
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Name(2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(=O)c2ccccc2)CC1
InChIInChI=1S/C28H30O8/c1-18(22(29)30)8-7-14-26(2)21-13-16-27(25(33)36-26)15-11-20(23(31)34-3)12-17-28(21,27)35-24(32)19-9-5-4-6-10-19/h4-11,14,21H,12-13,15-17H2,1-3H3,(H,29,30)/b14-7+,18-8+/t21-,26+,27+,28-/m0/s1
InChIKeyFYFLNWVNUDIWHZ-DSCYRWMBSA-N
XLogP4.16
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (CID 24755059) is (2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(=O)c2ccccc2)CC1.
What is the InChIKey of (2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The InChIKey is FYFLNWVNUDIWHZ-DSCYRWMBSA-N. The full InChI is InChI=1S/C28H30O8/c1-18(22(29)30)8-7-14-26(2)21-13-16-27(25(33)36-26)15-11-20(23(31)34-3)12-17-28(21,27)35-24(32)19-9-5-4-6-10-19/h4-11,14,21H,12-13,15-17H2,1-3H3,(H,29,30)/b14-7+,18-8+/t21-,26+,27+,28-/m0/s1.
What are the key properties of (2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid has a molecular weight of 494.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1R,7S,8S,9R)-7-benzoyloxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 24755059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).