5-[(1S,7R,8R)-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

C29H31ClO8 — CID 90913904

IUPAC5-[(1S,7R,8R)-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
SMILESCOC(=O)C1=CC[C@]23CC[C@H](C(C)(C=CC=C(C)C(=O)O)OC2=O)[C@]3(OC(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31ClO8/c1-18(24(32)33)5-4-13-27(2)22-12-15-28(26(35)38-27)14-10-20(25(34)36-3)11-16-29(22,28)37-23(31)17-19-6-8-21(30)9-7-19/h4-10,13,22H,11-12,14-17H2,1-3H3,(H,32,33)/t22-,27?,28+,29-/m1/s1
InChIKeyNASCNLSRANKCAV-QLVNZVBKSA-N
MW543.01 g/mol
LogP4.75
Rot. Bonds7

About 5-[(1S,7R,8R)-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

5-[(1S,7R,8R)-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 (PubChem CID 90913904) has the molecular formula C29H31ClO8 and a molecular weight of 543.01 g/mol. Its IUPAC name is 5-[(1S,7R,8R)-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.

Molecular Properties

Compound Name5-[(1S,7R,8R)-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
PubChem CID90913904
Molecular FormulaC29H31ClO8
Molecular Weight543.01 g/mol
Exact Mass542.17
IUPAC Name5-[(1S,7R,8R)-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
SMILESCOC(=O)C1=CC[C@]23CC[C@H](C(C)(C=CC=C(C)C(=O)O)OC2=O)[C@]3(OC(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31ClO8/c1-18(24(32)33)5-4-13-27(2)22-12-15-28(26(35)38-27)14-10-20(25(34)36-3)11-16-29(22,28)37-23(31)17-19-6-8-21(30)9-7-19/h4-10,13,22H,11-12,14-17H2,1-3H3,(H,32,33)/t22-,27?,28+,29-/m1/s1
InChIKeyNASCNLSRANKCAV-QLVNZVBKSA-N
XLogP4.75
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.01
LogP ≤ 54.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,7R,8R)-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?
The IUPAC name of 5-[(1S,7R,8R)-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 90913904) is 5-[(1S,7R,8R)-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.
What is the SMILES notation for 5-[(1S,7R,8R)-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?
The canonical SMILES for 5-[(1S,7R,8R)-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 is COC(=O)C1=CC[C@]23CC[C@H](C(C)(C=CC=C(C)C(=O)O)OC2=O)[C@]3(OC(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[(1S,7R,8R)-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?
The InChIKey is NASCNLSRANKCAV-QLVNZVBKSA-N. The full InChI is InChI=1S/C29H31ClO8/c1-18(24(32)33)5-4-13-27(2)22-12-15-28(26(35)38-27)14-10-20(25(34)36-3)11-16-29(22,28)37-23(31)17-19-6-8-21(30)9-7-19/h4-10,13,22H,11-12,14-17H2,1-3H3,(H,32,33)/t22-,27?,28+,29-/m1/s1.
What are the key properties of 5-[(1S,7R,8R)-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?
5-[(1S,7R,8R)-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 has a molecular weight of 543.01 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,7R,8R)-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 is sourced from PubChem (CID 90913904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).