[(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C31H34O15 — CID 102417831

About [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 102417831) has the molecular formula C31H34O15 and a molecular weight of 646.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 102417831
• Molecular Formula: C31H34O15
• Molecular Weight: 646.60 g/mol
• Exact Mass: 646.19
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: COC12CC3(C)OC(O1)C1(COC(=O)c4ccccc4)C2CC31O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C31H34O15/c1-28-12-30(40-2)19-10-31(28,29(19,27(45-28)46-30)13-42-24(38)14-6-4-3-5-7-14)44-26-23(37)22(36)21(35)18(43-26)11-41-25(39)15-8-16(32)20(34)17(33)9-15/h3-9,18-19,21-23,26-27,32-37H,10-13H2,1-2H3/t18-,19?,21-,22+,23-,26+,27?,28?,29?,30?,31?/m1/s1
• InChIKey: VQNYYCZTWCMUQV-GNJVKIKPSA-N
• XLogP: 0.28
• TPSA: 220.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.60
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 102417831) is [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is COC12CC3(C)OC(O1)C1(COC(=O)c4ccccc4)C2CC31O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is VQNYYCZTWCMUQV-GNJVKIKPSA-N. The full InChI is InChI=1S/C31H34O15/c1-28-12-30(40-2)19-10-31(28,29(19,27(45-28)46-30)13-42-24(38)14-6-4-3-5-7-14)44-26-23(37)22(36)21(35)18(43-26)11-41-25(39)15-8-16(32)20(34)17(33)9-15/h3-9,18-19,21-23,26-27,32-37H,10-13H2,1-2H3/t18-,19?,21-,22+,23-,26+,27?,28?,29?,30?,31?/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

[(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 646.60 g/mol, XLogP of 0.28, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[[2-(benzoyloxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102417831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).