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

C46H56O12S — CID 155222391

IUPAC3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid
SMILESC=C1C[C@H](CCC(=O)O)O[C@H]1CCC1C[C@@H](C)CC(CC2OC(C[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)C2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C46H56O12S/c1-30-23-34(19-21-40-31(2)25-35(56-40)20-22-43(47)48)55-36(24-30)26-41-39(29-59(51,52)38-17-11-6-12-18-38)44(53-3)42(58-41)27-37(57-46(50)33-15-9-5-10-16-33)28-54-45(49)32-13-7-4-8-14-32/h4-18,30,34-37,39-42,44H,2,19-29H2,1,3H3,(H,47,48)/t30-,34?,35+,36?,37+,39?,40+,41?,42?,44-/m1/s1
InChIKeyROXZEEQWCHAOBK-YJNCZBOWSA-N
MW833.01 g/mol
LogP7.26
Rot. Bonds19

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

3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid (PubChem CID 155222391) has the molecular formula C46H56O12S and a molecular weight of 833.01 g/mol. Its IUPAC name is 3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid
PubChem CID155222391
Molecular FormulaC46H56O12S
Molecular Weight833.01 g/mol
Exact Mass832.35
IUPAC Name3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid
SMILESC=C1C[C@H](CCC(=O)O)O[C@H]1CCC1C[C@@H](C)CC(CC2OC(C[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)C2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C46H56O12S/c1-30-23-34(19-21-40-31(2)25-35(56-40)20-22-43(47)48)55-36(24-30)26-41-39(29-59(51,52)38-17-11-6-12-18-38)44(53-3)42(58-41)27-37(57-46(50)33-15-9-5-10-16-33)28-54-45(49)32-13-7-4-8-14-32/h4-18,30,34-37,39-42,44H,2,19-29H2,1,3H3,(H,47,48)/t30-,34?,35+,36?,37+,39?,40+,41?,42?,44-/m1/s1
InChIKeyROXZEEQWCHAOBK-YJNCZBOWSA-N
XLogP7.26
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.01
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid (CID 155222391) is 3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid is C=C1C[C@H](CCC(=O)O)O[C@H]1CCC1C[C@@H](C)CC(CC2OC(C[C@@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)[C@H](OC)C2CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid?
The InChIKey is ROXZEEQWCHAOBK-YJNCZBOWSA-N. The full InChI is InChI=1S/C46H56O12S/c1-30-23-34(19-21-40-31(2)25-35(56-40)20-22-43(47)48)55-36(24-30)26-41-39(29-59(51,52)38-17-11-6-12-18-38)44(53-3)42(58-41)27-37(57-46(50)33-15-9-5-10-16-33)28-54-45(49)32-13-7-4-8-14-32/h4-18,30,34-37,39-42,44H,2,19-29H2,1,3H3,(H,47,48)/t30-,34?,35+,36?,37+,39?,40+,41?,42?,44-/m1/s1.
What are the key properties of 3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid?
3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid has a molecular weight of 833.01 g/mol, XLogP of 7.26, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid is sourced from PubChem (CID 155222391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).