[(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

C34H52O18 — CID 101166749

About [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

[(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (PubChem CID 101166749) has the molecular formula C34H52O18 and a molecular weight of 748.77 g/mol. Its IUPAC name is [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• PubChem CID: 101166749
• Molecular Formula: C34H52O18
• Molecular Weight: 748.77 g/mol
• Exact Mass: 748.32
• IUPAC Name: [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• SMILES: CCCCCCCCOC1(C)O[C@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2O1
• InChI: InChI=1S/C34H52O18/c1-9-10-11-12-13-14-15-43-34(8)51-31-29(46-22(6)39)27(25(17-42-19(3)36)49-33(31)52-34)50-32-30(47-23(7)40)28(45-21(5)38)26(44-20(4)37)24(48-32)16-41-18(2)35/h24-33H,9-17H2,1-8H3/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33-,34?/m1/s1
• InChIKey: DBRCQRHSKPBXNP-FCCBUDQPSA-N
• XLogP: 2.14
• TPSA: 213.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.77
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?

The IUPAC name of [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (CID 101166749) is [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.

What is the SMILES notation for [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?

The canonical SMILES for [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is CCCCCCCCOC1(C)O[C@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2O1.

What is the InChIKey of [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?

The InChIKey is DBRCQRHSKPBXNP-FCCBUDQPSA-N. The full InChI is InChI=1S/C34H52O18/c1-9-10-11-12-13-14-15-43-34(8)51-31-29(46-22(6)39)27(25(17-42-19(3)36)49-33(31)52-34)50-32-30(47-23(7)40)28(45-21(5)38)26(44-20(4)37)24(48-32)16-41-18(2)35/h24-33H,9-17H2,1-8H3/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33-,34?/m1/s1.

What are the key properties of [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?

[(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate has a molecular weight of 748.77 g/mol, XLogP of 2.14, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6R,7S,7aR)-7-acetyloxy-2-methyl-2-octoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is sourced from PubChem (CID 101166749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).