[(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

C32H38O15 — CID 100926407

About [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

[(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate (PubChem CID 100926407) has the molecular formula C32H38O15 and a molecular weight of 662.64 g/mol. Its IUPAC name is [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
• PubChem CID: 100926407
• Molecular Formula: C32H38O15
• Molecular Weight: 662.64 g/mol
• Exact Mass: 662.22
• IUPAC Name: [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
• SMILES: CO[C@]12C[C@]3(C)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]2C[C@@]13O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H38O15/c1-16(33)39-13-21-23(41-17(2)34)24(42-18(3)35)25(43-19(4)36)27(44-21)45-32-12-22-30(32,15-40-26(37)20-10-8-7-9-11-20)28-46-29(32,5)14-31(22,38-6)47-28/h7-11,21-25,27-28H,12-15H2,1-6H3/t21-,22-,23-,24+,25-,27+,28-,29+,30+,31-,32+/m1/s1
• InChIKey: NJPSUZGRGLRGLU-FVDLHMQPSA-N
• XLogP: 1.58
• TPSA: 177.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate?

The IUPAC name of [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate (CID 100926407) is [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate.

What is the SMILES notation for [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate?

The canonical SMILES for [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate is CO[C@]12C[C@]3(C)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]2C[C@@]13O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate?

The InChIKey is NJPSUZGRGLRGLU-FVDLHMQPSA-N. The full InChI is InChI=1S/C32H38O15/c1-16(33)39-13-21-23(41-17(2)34)24(42-18(3)35)25(43-19(4)36)27(44-21)45-32-12-22-30(32,15-40-26(37)20-10-8-7-9-11-20)28-46-29(32,5)14-31(22,38-6)47-28/h7-11,21-25,27-28H,12-15H2,1-6H3/t21-,22-,23-,24+,25-,27+,28-,29+,30+,31-,32+/m1/s1.

What are the key properties of [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate?

[(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate has a molecular weight of 662.64 g/mol, XLogP of 1.58, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,5R,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate is sourced from PubChem (CID 100926407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).