3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid

C46H54O12S — CID 139310216

IUPAC3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid
SMILESC=C1CC(CCC(=O)O)OC1CCC1CCC(=C)C(C[C@@H]2OC(CC(COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)C2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C46H54O12S/c1-30-19-20-34(21-23-39-31(2)25-35(56-39)22-24-43(47)48)55-40(30)27-41-38(29-59(51,52)37-17-11-6-12-18-37)44(53-3)42(58-41)26-36(57-46(50)33-15-9-5-10-16-33)28-54-45(49)32-13-7-4-8-14-32/h4-18,34-36,38-42,44H,1-2,19-29H2,3H3,(H,47,48)/t34?,35?,36?,38?,39?,40?,41-,42?,44+/m0/s1
InChIKeyUKWJOSWMZCXXGE-SGSCOGIOSA-N
MW830.99 g/mol
LogP7.18
Rot. Bonds19

About 3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid

3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid (PubChem CID 139310216) has the molecular formula C46H54O12S and a molecular weight of 830.99 g/mol. Its IUPAC name is 3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid
PubChem CID139310216
Molecular FormulaC46H54O12S
Molecular Weight830.99 g/mol
Exact Mass830.33
IUPAC Name3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid
SMILESC=C1CC(CCC(=O)O)OC1CCC1CCC(=C)C(C[C@@H]2OC(CC(COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)C2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C46H54O12S/c1-30-19-20-34(21-23-39-31(2)25-35(56-39)22-24-43(47)48)55-40(30)27-41-38(29-59(51,52)37-17-11-6-12-18-37)44(53-3)42(58-41)26-36(57-46(50)33-15-9-5-10-16-33)28-54-45(49)32-13-7-4-8-14-32/h4-18,34-36,38-42,44H,1-2,19-29H2,3H3,(H,47,48)/t34?,35?,36?,38?,39?,40?,41-,42?,44+/m0/s1
InChIKeyUKWJOSWMZCXXGE-SGSCOGIOSA-N
XLogP7.18
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.99
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid (CID 139310216) is 3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid is C=C1CC(CCC(=O)O)OC1CCC1CCC(=C)C(C[C@@H]2OC(CC(COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)C2CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid?
The InChIKey is UKWJOSWMZCXXGE-SGSCOGIOSA-N. The full InChI is InChI=1S/C46H54O12S/c1-30-19-20-34(21-23-39-31(2)25-35(56-39)22-24-43(47)48)55-40(30)27-41-38(29-59(51,52)37-17-11-6-12-18-37)44(53-3)42(58-41)26-36(57-46(50)33-15-9-5-10-16-33)28-54-45(49)32-13-7-4-8-14-32/h4-18,34-36,38-42,44H,1-2,19-29H2,3H3,(H,47,48)/t34?,35?,36?,38?,39?,40?,41-,42?,44+/m0/s1.
What are the key properties of 3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid?
3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid has a molecular weight of 830.99 g/mol, XLogP of 7.18, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid is sourced from PubChem (CID 139310216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).