methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate

C67H82O24Si — CID 89083449

About methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate

methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate (PubChem CID 89083449) has the molecular formula C67H82O24Si and a molecular weight of 1299.45 g/mol. Its IUPAC name is methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate
• PubChem CID: 89083449
• Molecular Formula: C67H82O24Si
• Molecular Weight: 1299.45 g/mol
• Exact Mass: 1298.50
• IUPAC Name: methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate
• SMILES: COC(=O)C1O[C@@H](O[C@@H]2C(C)[C@H](C)OC3COC(C)O[C@@H]32)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[C@@H]1OC2COC(C)O[C@@H]2[C@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1C
• InChI: InChI=1S/C67H82O24Si/c1-35-37(3)78-44-33-76-38(4)79-48(44)46(35)86-65-56(84-60(70)42-29-21-15-22-30-42)51(82-58(68)40-25-17-13-18-26-40)50(54(89-65)62(72)74-9)88-64-36(2)47(49-45(81-64)34-77-39(5)80-49)87-66-57(85-61(71)43-31-23-16-24-32-43)52(83-59(69)41-27-19-14-20-28-41)53(55(90-66)63(73)75-10)91-92(11,12)67(6,7)8/h13-32,35-39,44-57,64-66H,33-34H2,1-12H3/t35?,36?,37-,38?,39?,44?,45?,46+,47+,48-,49-,50-,51-,52-,53-,54?,55?,56?,57?,64-,65+,66+/m0/s1
• InChIKey: ZLBVHTOYVORPOV-STKWDVIGSA-N
• XLogP: 7.54
• TPSA: 268.56 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.45
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate?

The IUPAC name of methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate (CID 89083449) is methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate.

What is the SMILES notation for methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate?

The canonical SMILES for methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate is COC(=O)C1O[C@@H](O[C@@H]2C(C)[C@H](C)OC3COC(C)O[C@@H]32)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[C@@H]1OC2COC(C)O[C@@H]2[C@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1C.

What is the InChIKey of methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate?

The InChIKey is ZLBVHTOYVORPOV-STKWDVIGSA-N. The full InChI is InChI=1S/C67H82O24Si/c1-35-37(3)78-44-33-76-38(4)79-48(44)46(35)86-65-56(84-60(70)42-29-21-15-22-30-42)51(82-58(68)40-25-17-13-18-26-40)50(54(89-65)62(72)74-9)88-64-36(2)47(49-45(81-64)34-77-39(5)80-49)87-66-57(85-61(71)43-31-23-16-24-32-43)52(83-59(69)41-27-19-14-20-28-41)53(55(90-66)63(73)75-10)91-92(11,12)67(6,7)8/h13-32,35-39,44-57,64-66H,33-34H2,1-12H3/t35?,36?,37-,38?,39?,44?,45?,46+,47+,48-,49-,50-,51-,52-,53-,54?,55?,56?,57?,64-,65+,66+/m0/s1.

What are the key properties of methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate?

methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate has a molecular weight of 1299.45 g/mol, XLogP of 7.54, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S,6R)-3-[[(6S,8R,8aR)-8-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6S,8R,8aR)-2,6,7-trimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxyoxane-2-carboxylate is sourced from PubChem (CID 89083449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).