[(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C31H34O15 — CID 46883512

IUPAC[(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESCO[C@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@]2(O[C@@H]2O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]2O)[C@]13COC(=O)c1ccccc1
InChIInChI=1S/C31H34O15/c1-29-11-19(34)16-10-31(29,30(16,28(41-2)46-29)13-43-25(39)14-6-4-3-5-7-14)45-27-24(38)23(37)22(36)20(44-27)12-42-26(40)15-8-17(32)21(35)18(33)9-15/h3-9,16,20,22-24,27-28,32-33,35-38H,10-13H2,1-2H3/t16-,20-,22-,23+,24-,27+,28+,29+,30+,31-/m1/s1
InChIKeyMCPINUIKOMHPEA-XYRACALWSA-N
MW646.60 g/mol
LogP0.12
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 46883512) has the molecular formula C31H34O15 and a molecular weight of 646.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID46883512
Molecular FormulaC31H34O15
Molecular Weight646.60 g/mol
Exact Mass646.19
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESCO[C@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@]2(O[C@@H]2O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]2O)[C@]13COC(=O)c1ccccc1
InChIInChI=1S/C31H34O15/c1-29-11-19(34)16-10-31(29,30(16,28(41-2)46-29)13-43-25(39)14-6-4-3-5-7-14)45-27-24(38)23(37)22(36)20(44-27)12-42-26(40)15-8-17(32)21(35)18(33)9-15/h3-9,16,20,22-24,27-28,32-33,35-38H,10-13H2,1-2H3/t16-,20-,22-,23+,24-,27+,28+,29+,30+,31-/m1/s1
InChIKeyMCPINUIKOMHPEA-XYRACALWSA-N
XLogP0.12
TPSA227.97 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

[8-methoxy-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
CID 73211590
[(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
[8-[[6-[[2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
CID 75033584
[(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
9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one
CID 13195889
[(2R,3S,4S,5R,6S)-6-[[(1R,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 154804572
[(2R,3S,4S,5R,6S)-6-[[(1S,2R,3S,5S,6S,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 162855853
[3,4,5-trihydroxy-6-[[(1R,3R,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 154790759
[(2S,3S,5S,6R,8S)-3-[(2R,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
CID 46883189
[3-[6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
CID 22375084
[2-[[2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate
CID 74959451
[(2R,3S,4S,5R,6S)-6-[[(1R,4R)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 102000323

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 46883512) is [(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-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-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is CO[C@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@]2(O[C@@H]2O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]2O)[C@]13COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is MCPINUIKOMHPEA-XYRACALWSA-N. The full InChI is InChI=1S/C31H34O15/c1-29-11-19(34)16-10-31(29,30(16,28(41-2)46-29)13-43-25(39)14-6-4-3-5-7-14)45-27-24(38)23(37)22(36)20(44-27)12-42-26(40)15-8-17(32)21(35)18(33)9-15/h3-9,16,20,22-24,27-28,32-33,35-38H,10-13H2,1-2H3/t16-,20-,22-,23+,24-,27+,28+,29+,30+,31-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 646.60 g/mol, XLogP of 0.12, 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-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 46883512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).