[(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C32H34O14 — CID 162476544

About [(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 162476544) has the molecular formula C32H34O14 and a molecular weight of 642.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 162476544
• Molecular Formula: C32H34O14
• Molecular Weight: 642.61 g/mol
• Exact Mass: 642.19
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: CC12O[C@@]3(C)C[C@@]4(O)C5CC1(O[C@@H]1O[C@H](COC(=O)c6cc(O)c(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]1O)C5(COC(=O)c1ccccc1)C243
• InChI: InChI=1S/C32H34O14/c1-27-12-30(41)19-10-31(28(2,46-27)32(27,30)29(19,31)13-43-24(39)14-6-4-3-5-7-14)45-26-23(38)22(37)21(36)18(44-26)11-42-25(40)15-8-16(33)20(35)17(34)9-15/h3-9,18-19,21-23,26,33-38,41H,10-13H2,1-2H3/t18-,19?,21-,22+,23-,26+,27+,28?,29?,30-,31?,32?/m1/s1
• InChIKey: DLYFYSRJDPWRQB-CPMJYRSSSA-N
• XLogP: 0.08
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.61
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 162476544) is [(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-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-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is CC12O[C@@]3(C)C[C@@]4(O)C5CC1(O[C@@H]1O[C@H](COC(=O)c6cc(O)c(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]1O)C5(COC(=O)c1ccccc1)C243.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is DLYFYSRJDPWRQB-CPMJYRSSSA-N. The full InChI is InChI=1S/C32H34O14/c1-27-12-30(41)19-10-31(28(2,46-27)32(27,30)29(19,31)13-43-24(39)14-6-4-3-5-7-14)45-26-23(38)22(37)21(36)18(44-26)11-42-25(40)15-8-16(33)20(35)17(34)9-15/h3-9,18-19,21-23,26,33-38,41H,10-13H2,1-2H3/t18-,19?,21-,22+,23-,26+,27+,28?,29?,30-,31?,32?/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

[(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 642.61 g/mol, XLogP of 0.08, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[[(8S,10R)-2-(benzoyloxymethyl)-10-hydroxy-6,8-dimethyl-7-oxapentacyclo[4.4.0.01,8.02,5.03,10]decan-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162476544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).