2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid

C37H52O16S — CID 58591817

IUPAC2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid
SMILESCOC(CCS(=O)(=O)c1ccccc1)CC(=O)OC(CCCCCCC(=O)O)CC(=O)OC(CCCCC(=O)O)CC(=O)OC1(CC(C)=O)CC1C(=O)O
InChIInChI=1S/C37H52O16S/c1-25(38)23-37(24-30(37)36(46)47)53-35(45)22-28(13-10-11-17-32(41)42)52-34(44)21-27(12-6-3-4-9-16-31(39)40)51-33(43)20-26(50-2)18-19-54(48,49)29-14-7-5-8-15-29/h5,7-8,14-15,26-28,30H,3-4,6,9-13,16-24H2,1-2H3,(H,39,40)(H,41,42)(H,46,47)
InChIKeySMWMFUZLCNPPRN-UHFFFAOYSA-N
MW784.87 g/mol
LogP4.30
Rot. Bonds29

About 2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid

2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid (PubChem CID 58591817) has the molecular formula C37H52O16S and a molecular weight of 784.87 g/mol. Its IUPAC name is 2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid
PubChem CID58591817
Molecular FormulaC37H52O16S
Molecular Weight784.87 g/mol
Exact Mass784.30
IUPAC Name2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid
SMILESCOC(CCS(=O)(=O)c1ccccc1)CC(=O)OC(CCCCCCC(=O)O)CC(=O)OC(CCCCC(=O)O)CC(=O)OC1(CC(C)=O)CC1C(=O)O
InChIInChI=1S/C37H52O16S/c1-25(38)23-37(24-30(37)36(46)47)53-35(45)22-28(13-10-11-17-32(41)42)52-34(44)21-27(12-6-3-4-9-16-31(39)40)51-33(43)20-26(50-2)18-19-54(48,49)29-14-7-5-8-15-29/h5,7-8,14-15,26-28,30H,3-4,6,9-13,16-24H2,1-2H3,(H,39,40)(H,41,42)(H,46,47)
InChIKeySMWMFUZLCNPPRN-UHFFFAOYSA-N
XLogP4.30
TPSA251.24 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.87
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid (CID 58591817) is 2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid is COC(CCS(=O)(=O)c1ccccc1)CC(=O)OC(CCCCCCC(=O)O)CC(=O)OC(CCCCC(=O)O)CC(=O)OC1(CC(C)=O)CC1C(=O)O.
What is the InChIKey of 2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid?
The InChIKey is SMWMFUZLCNPPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O16S/c1-25(38)23-37(24-30(37)36(46)47)53-35(45)22-28(13-10-11-17-32(41)42)52-34(44)21-27(12-6-3-4-9-16-31(39)40)51-33(43)20-26(50-2)18-19-54(48,49)29-14-7-5-8-15-29/h5,7-8,14-15,26-28,30H,3-4,6,9-13,16-24H2,1-2H3,(H,39,40)(H,41,42)(H,46,47).
What are the key properties of 2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid?
2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid has a molecular weight of 784.87 g/mol, XLogP of 4.30, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[5-(benzenesulfonyl)-3-methoxypentanoyl]oxy-9-carboxynonanoyl]oxy-7-carboxyheptanoyl]oxy-2-(2-oxopropyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58591817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).