benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate

C69H84O24 — CID 58672828

About benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate

benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 58672828) has the molecular formula C69H84O24 and a molecular weight of 1297.41 g/mol. Its IUPAC name is benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
• PubChem CID: 58672828
• Molecular Formula: C69H84O24
• Molecular Weight: 1297.41 g/mol
• Exact Mass: 1296.54
• IUPAC Name: benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate
• SMILES: COC1C(OC)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3OC(C(=O)OCc4ccccc4)[C@H](O)[C@H](OC)C3OC)C(OC(C)=O)C2C)[C@H](C(=O)OCc2ccccc2)O[C@@H]1O[C@H]1C(COCc2ccccc2)O[C@@H](OC)C(OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C69H84O24/c1-41-52(86-43(3)71)53(89-68-61(77-6)55(75-4)51(72)56(91-68)64(73)84-37-47-30-20-12-21-31-47)50(40-81-42(2)70)87-66(41)92-59-57(76-5)62(78-7)69(93-60(59)65(74)85-38-48-32-22-13-23-33-48)90-54-49(39-80-34-44-24-14-9-15-25-44)88-67(79-8)63(83-36-46-28-18-11-19-29-46)58(54)82-35-45-26-16-10-17-27-45/h9-33,41,49-63,66-69,72H,34-40H2,1-8H3/t41?,49?,50-,51-,52?,53-,54+,55+,56?,57?,58+,59+,60-,61?,62?,63?,66-,67-,68-,69+/m1/s1
• InChIKey: UQMURLMYHIDUQD-LFVDNZFGSA-N
• XLogP: 6.11
• TPSA: 263.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.41
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?

The IUPAC name of benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate (CID 58672828) is benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate.

What is the SMILES notation for benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?

The canonical SMILES for benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate is COC1C(OC)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3OC(C(=O)OCc4ccccc4)[C@H](O)[C@H](OC)C3OC)C(OC(C)=O)C2C)[C@H](C(=O)OCc2ccccc2)O[C@@H]1O[C@H]1C(COCc2ccccc2)O[C@@H](OC)C(OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?

The InChIKey is UQMURLMYHIDUQD-LFVDNZFGSA-N. The full InChI is InChI=1S/C69H84O24/c1-41-52(86-43(3)71)53(89-68-61(77-6)55(75-4)51(72)56(91-68)64(73)84-37-47-30-20-12-21-31-47)50(40-81-42(2)70)87-66(41)92-59-57(76-5)62(78-7)69(93-60(59)65(74)85-38-48-32-22-13-23-33-48)90-54-49(39-80-34-44-24-14-9-15-25-44)88-67(79-8)63(83-36-46-28-18-11-19-29-46)58(54)82-35-45-26-16-10-17-27-45/h9-33,41,49-63,66-69,72H,34-40H2,1-8H3/t41?,49?,50-,51-,52?,53-,54+,55+,56?,57?,58+,59+,60-,61?,62?,63?,66-,67-,68-,69+/m1/s1.

What are the key properties of benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate?

benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 1297.41 g/mol, XLogP of 6.11, 30 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,4S,6R)-6-[(2R,3S,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6S)-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 58672828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).