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

C29H32O8 — CID 16757559

IUPAC(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCC(=O)O[C@]12CCC(C(=O)OCc3ccccc3)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O
InChIInChI=1S/C29H32O8/c1-19(24(31)32)8-7-14-27(3)23-13-16-28(26(34)37-27)15-11-22(12-17-29(23,28)36-20(2)30)25(33)35-18-21-9-5-4-6-10-21/h4-11,14,23H,12-13,15-18H2,1-3H3,(H,31,32)/b14-7+,19-8+/t23-,27+,28+,29-/m0/s1
InChIKeyXHPNLBVALGFSQD-NYRWZICESA-N
MW508.57 g/mol
LogP4.44
Rot. Bonds7

About (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-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-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 16757559) has the molecular formula C29H32O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-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-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
PubChem CID16757559
Molecular FormulaC29H32O8
Molecular Weight508.57 g/mol
Exact Mass508.21
IUPAC Name(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCC(=O)O[C@]12CCC(C(=O)OCc3ccccc3)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O
InChIInChI=1S/C29H32O8/c1-19(24(31)32)8-7-14-27(3)23-13-16-28(26(34)37-27)15-11-22(12-17-29(23,28)36-20(2)30)25(33)35-18-21-9-5-4-6-10-21/h4-11,14,23H,12-13,15-18H2,1-3H3,(H,31,32)/b14-7+,19-8+/t23-,27+,28+,29-/m0/s1
InChIKeyXHPNLBVALGFSQD-NYRWZICESA-N
XLogP4.44
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.44
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-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid with MolForge

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Related Compounds

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[(2S,4R,5R,5aR,9aS,10S,10aS)-5,10-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,9a,10-hexahydrobenzo[g]azulen-4-yl] benzoate
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[(1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-12-(hydroxymethyl)-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
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[(1S,2S,3aR,4R,5R,6E,11R,13R,13aR)-4,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
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[(3R,3aS,4S,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl] benzoate
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(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
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(2E,4E)-5-[(1R,7S,8S,9R)-7-[2-(4-chlorophenyl)acetyl]oxy-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 24755262

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-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-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (CID 16757559) is (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-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-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-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-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is CC(=O)O[C@]12CCC(C(=O)OCc3ccccc3)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O.
What is the InChIKey of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The InChIKey is XHPNLBVALGFSQD-NYRWZICESA-N. The full InChI is InChI=1S/C29H32O8/c1-19(24(31)32)8-7-14-27(3)23-13-16-28(26(34)37-27)15-11-22(12-17-29(23,28)36-20(2)30)25(33)35-18-21-9-5-4-6-10-21/h4-11,14,23H,12-13,15-18H2,1-3H3,(H,31,32)/b14-7+,19-8+/t23-,27+,28+,29-/m0/s1.
What are the key properties of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-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-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid has a molecular weight of 508.57 g/mol, XLogP of 4.44, 7 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-acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 16757559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).