[(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C50H46O15S — CID 101179119

About [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 101179119) has the molecular formula C50H46O15S and a molecular weight of 918.97 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 101179119
• Molecular Formula: C50H46O15S
• Molecular Weight: 918.97 g/mol
• Exact Mass: 918.26
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H]2OC(=O)O[C@H]21
• InChI: InChI=1S/C50H46O15S/c1-2-66-49-43-41(64-50(55)65-43)39(36(59-49)29-56-28-31-18-8-3-9-19-31)63-48-42(62-47(54)35-26-16-7-17-27-35)40(61-46(53)34-24-14-6-15-25-34)38(60-45(52)33-22-12-5-13-23-33)37(58-48)30-57-44(51)32-20-10-4-11-21-32/h3-27,36-43,48-49H,2,28-30H2,1H3/t36-,37-,38-,39-,40+,41+,42-,43-,48+,49+/m1/s1
• InChIKey: KQIIFLIOWGIBGR-AJUNEZOKSA-N
• XLogP: 7.23
• TPSA: 177.65 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.97
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 101179119) is [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H]2OC(=O)O[C@H]21.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is KQIIFLIOWGIBGR-AJUNEZOKSA-N. The full InChI is InChI=1S/C50H46O15S/c1-2-66-49-43-41(64-50(55)65-43)39(36(59-49)29-56-28-31-18-8-3-9-19-31)63-48-42(62-47(54)35-26-16-7-17-27-35)40(61-46(53)34-24-14-6-15-25-34)38(60-45(52)33-22-12-5-13-23-33)37(58-48)30-57-44(51)32-20-10-4-11-21-32/h3-27,36-43,48-49H,2,28-30H2,1H3/t36-,37-,38-,39-,40+,41+,42-,43-,48+,49+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 918.97 g/mol, XLogP of 7.23, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 101179119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).