(2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid

C42H40O12S2 — CID 14976874

IUPAC(2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid
SMILESC#CCC(CC/C=C(\C)CCCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C42H40O12S2/c1-3-28-42(55(48,49)34-24-12-6-13-25-34,56(50,51)35-26-14-7-15-27-35)29-16-18-31(2)19-17-30-52-41(47)37(54-40(46)33-22-10-5-11-23-33)36(38(43)44)53-39(45)32-20-8-4-9-21-32/h1,4-15,18,20-27,36-37H,16-17,19,28-30H2,2H3,(H,43,44)/b31-18+/t36-,37-/m0/s1
InChIKeyYMDMCZYSFOPVMH-JKHFGXDPSA-N
MW800.90 g/mol
LogP6.24
Rot. Bonds19

About (2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid

(2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid (PubChem CID 14976874) has the molecular formula C42H40O12S2 and a molecular weight of 800.90 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid
PubChem CID14976874
Molecular FormulaC42H40O12S2
Molecular Weight800.90 g/mol
Exact Mass800.20
IUPAC Name(2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid
SMILESC#CCC(CC/C=C(\C)CCCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C42H40O12S2/c1-3-28-42(55(48,49)34-24-12-6-13-25-34,56(50,51)35-26-14-7-15-27-35)29-16-18-31(2)19-17-30-52-41(47)37(54-40(46)33-22-10-5-11-23-33)36(38(43)44)53-39(45)32-20-8-4-9-21-32/h1,4-15,18,20-27,36-37H,16-17,19,28-30H2,2H3,(H,43,44)/b31-18+/t36-,37-/m0/s1
InChIKeyYMDMCZYSFOPVMH-JKHFGXDPSA-N
XLogP6.24
TPSA184.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.90
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid (CID 14976874) is (2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid is C#CCC(CC/C=C(\C)CCCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid?
The InChIKey is YMDMCZYSFOPVMH-JKHFGXDPSA-N. The full InChI is InChI=1S/C42H40O12S2/c1-3-28-42(55(48,49)34-24-12-6-13-25-34,56(50,51)35-26-14-7-15-27-35)29-16-18-31(2)19-17-30-52-41(47)37(54-40(46)33-22-10-5-11-23-33)36(38(43)44)53-39(45)32-20-8-4-9-21-32/h1,4-15,18,20-27,36-37H,16-17,19,28-30H2,2H3,(H,43,44)/b31-18+/t36-,37-/m0/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid?
(2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid has a molecular weight of 800.90 g/mol, XLogP of 6.24, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxy-4-[(E)-8,8-bis(benzenesulfonyl)-4-methylundec-4-en-10-ynoxy]-4-oxobutanoic acid is sourced from PubChem (CID 14976874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).