[(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C81H76O26 — CID 101374038

About [(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 101374038) has the molecular formula C81H76O26 and a molecular weight of 1465.47 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 101374038
• Molecular Formula: C81H76O26
• Molecular Weight: 1465.47 g/mol
• Exact Mass: 1464.46
• IUPAC Name: [(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: CO[C@H]1O[C@H](CO[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(C)(OC)C(C)(OC)O[C@@H]2[C@H]1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C81H76O26/c1-80(91-4)81(2,92-5)107-65-62(106-80)59(48-95-78-66(103-75(88)55-42-26-12-27-43-55)63(101-73(86)53-38-22-10-23-39-53)60(99-71(84)51-34-18-8-19-35-51)57(97-78)46-93-69(82)49-30-14-6-15-31-49)96-77(90-3)68(65)105-79-67(104-76(89)56-44-28-13-29-45-56)64(102-74(87)54-40-24-11-25-41-54)61(100-72(85)52-36-20-9-21-37-52)58(98-79)47-94-70(83)50-32-16-7-17-33-50/h6-45,57-68,77-79H,46-48H2,1-5H3/t57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68-,77+,78+,79-,80?,81?/m1/s1
• InChIKey: SQEDMTNUDOFDLL-YWGLHIJLSA-N
• XLogP: 9.79
• TPSA: 302.70 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.47
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 101374038) is [(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](CO[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(C)(OC)C(C)(OC)O[C@@H]2[C@H]1O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is SQEDMTNUDOFDLL-YWGLHIJLSA-N. The full InChI is InChI=1S/C81H76O26/c1-80(91-4)81(2,92-5)107-65-62(106-80)59(48-95-78-66(103-75(88)55-42-26-12-27-43-55)63(101-73(86)53-38-22-10-23-39-53)60(99-71(84)51-34-18-8-19-35-51)57(97-78)46-93-69(82)49-30-14-6-15-31-49)96-77(90-3)68(65)105-79-67(104-76(89)56-44-28-13-29-45-56)64(102-74(87)54-40-24-11-25-41-54)61(100-72(85)52-36-20-9-21-37-52)58(98-79)47-94-70(83)50-32-16-7-17-33-50/h6-45,57-68,77-79H,46-48H2,1-5H3/t57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68-,77+,78+,79-,80?,81?/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 1465.47 g/mol, XLogP of 9.79, 26 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 101374038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).