(2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid

C42H40O12S2 — CID 135055526

IUPAC(2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid
SMILESC=C(CCCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O)[C@@H]1CCC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1=C
InChIInChI=1S/C42H40O12S2/c1-29(35-25-26-42(28-30(35)2,55(48,49)33-21-11-5-12-22-33)56(50,51)34-23-13-6-14-24-34)16-15-27-52-41(47)37(54-40(46)32-19-9-4-10-20-32)36(38(43)44)53-39(45)31-17-7-3-8-18-31/h3-14,17-24,35-37H,1-2,15-16,25-28H2,(H,43,44)/t35-,36-,37-/m0/s1
InChIKeyGETDHRDFZFZVQY-FSEITFBQSA-N
MW800.90 g/mol
LogP6.40
Rot. Bonds16

About (2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid

(2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid (PubChem CID 135055526) has the molecular formula C42H40O12S2 and a molecular weight of 800.90 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid
PubChem CID135055526
Molecular FormulaC42H40O12S2
Molecular Weight800.90 g/mol
Exact Mass800.20
IUPAC Name(2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid
SMILESC=C(CCCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O)[C@@H]1CCC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1=C
InChIInChI=1S/C42H40O12S2/c1-29(35-25-26-42(28-30(35)2,55(48,49)33-21-11-5-12-22-33)56(50,51)34-23-13-6-14-24-34)16-15-27-52-41(47)37(54-40(46)32-19-9-4-10-20-32)36(38(43)44)53-39(45)31-17-7-3-8-18-31/h3-14,17-24,35-37H,1-2,15-16,25-28H2,(H,43,44)/t35-,36-,37-/m0/s1
InChIKeyGETDHRDFZFZVQY-FSEITFBQSA-N
XLogP6.40
TPSA184.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.90
LogP ≤ 56.40
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid (CID 135055526) is (2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid is C=C(CCCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O)[C@@H]1CCC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC1=C.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid?
The InChIKey is GETDHRDFZFZVQY-FSEITFBQSA-N. The full InChI is InChI=1S/C42H40O12S2/c1-29(35-25-26-42(28-30(35)2,55(48,49)33-21-11-5-12-22-33)56(50,51)34-23-13-6-14-24-34)16-15-27-52-41(47)37(54-40(46)32-19-9-4-10-20-32)36(38(43)44)53-39(45)31-17-7-3-8-18-31/h3-14,17-24,35-37H,1-2,15-16,25-28H2,(H,43,44)/t35-,36-,37-/m0/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid?
(2S,3S)-2,3-dibenzoyloxy-4-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid has a molecular weight of 800.90 g/mol, XLogP of 6.40, 16 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-[4-[(1S)-4,4-bis(benzenesulfonyl)-2-methylidenecyclohexyl]pent-4-enoxy]-4-oxobutanoic acid is sourced from PubChem (CID 135055526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).