[3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

C50H58O15S — CID 139310214

IUPAC[3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=C1C(CCC2CC(C)=C(COC(=O)COC)C(C[C@@H]3OC(CC(COC(=O)c4ccccc4)OC(=O)c4ccccc4)[C@H](OC)C3CS(=O)(=O)c3ccccc3)O2)O[C@H]2CCC(=O)O[C@@H]12
InChIInChI=1S/C50H58O15S/c1-31-24-35(20-21-40-32(2)47-41(63-40)22-23-45(51)65-47)61-42(38(31)28-59-46(52)29-57-3)26-43-39(30-66(55,56)37-18-12-7-13-19-37)48(58-4)44(64-43)25-36(62-50(54)34-16-10-6-11-17-34)27-60-49(53)33-14-8-5-9-15-33/h5-19,35-36,39-44,47-48H,2,20-30H2,1,3-4H3/t35?,36?,39?,40?,41-,42?,43-,44?,47-,48+/m0/s1
InChIKeyJORLSJWRPIFGNF-HHYFMPDQSA-N
MW931.07 g/mol
LogP6.19
Rot. Bonds20

About [3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate

[3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (PubChem CID 139310214) has the molecular formula C50H58O15S and a molecular weight of 931.07 g/mol. Its IUPAC name is [3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.

Molecular Properties

Compound Name[3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
PubChem CID139310214
Molecular FormulaC50H58O15S
Molecular Weight931.07 g/mol
Exact Mass930.35
IUPAC Name[3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
SMILESC=C1C(CCC2CC(C)=C(COC(=O)COC)C(C[C@@H]3OC(CC(COC(=O)c4ccccc4)OC(=O)c4ccccc4)[C@H](OC)C3CS(=O)(=O)c3ccccc3)O2)O[C@H]2CCC(=O)O[C@@H]12
InChIInChI=1S/C50H58O15S/c1-31-24-35(20-21-40-32(2)47-41(63-40)22-23-45(51)65-47)61-42(38(31)28-59-46(52)29-57-3)26-43-39(30-66(55,56)37-18-12-7-13-19-37)48(58-4)44(64-43)25-36(62-50(54)34-16-10-6-11-17-34)27-60-49(53)33-14-8-5-9-15-33/h5-19,35-36,39-44,47-48H,2,20-30H2,1,3-4H3/t35?,36?,39?,40?,41-,42?,43-,44?,47-,48+/m0/s1
InChIKeyJORLSJWRPIFGNF-HHYFMPDQSA-N
XLogP6.19
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.07
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The IUPAC name of [3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate (CID 139310214) is [3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate.
What is the SMILES notation for [3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The canonical SMILES for [3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is C=C1C(CCC2CC(C)=C(COC(=O)COC)C(C[C@@H]3OC(CC(COC(=O)c4ccccc4)OC(=O)c4ccccc4)[C@H](OC)C3CS(=O)(=O)c3ccccc3)O2)O[C@H]2CCC(=O)O[C@@H]12.
What is the InChIKey of [3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
The InChIKey is JORLSJWRPIFGNF-HHYFMPDQSA-N. The full InChI is InChI=1S/C50H58O15S/c1-31-24-35(20-21-40-32(2)47-41(63-40)22-23-45(51)65-47)61-42(38(31)28-59-46(52)29-57-3)26-43-39(30-66(55,56)37-18-12-7-13-19-37)48(58-4)44(64-43)25-36(62-50(54)34-16-10-6-11-17-34)27-60-49(53)33-14-8-5-9-15-33/h5-19,35-36,39-44,47-48H,2,20-30H2,1,3-4H3/t35?,36?,39?,40?,41-,42?,43-,44?,47-,48+/m0/s1.
What are the key properties of [3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate?
[3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate has a molecular weight of 931.07 g/mol, XLogP of 6.19, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,5S)-5-[[2-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-5-[(2-methoxyacetyl)oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-4-(benzenesulfonylmethyl)-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate is sourced from PubChem (CID 139310214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).