[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

C30H32O15 — CID 74959451

IUPAC[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
SMILESCC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O
InChIInChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-40-23(37)13-5-3-2-4-6-13)43-25-21(36)22(20(35)17(10-31)41-25)42-24(38)14-7-15(32)19(34)16(33)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3
InChIKeyZSJVSCZRMDFBGO-UHFFFAOYSA-N
MW632.57 g/mol
LogP-0.38
Rot. Bonds8

About [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

[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 (PubChem CID 74959451) has the molecular formula C30H32O15 and a molecular weight of 632.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID74959451
Molecular FormulaC30H32O15
Molecular Weight632.57 g/mol
Exact Mass632.17
IUPAC Name[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
SMILESCC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O
InChIInChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-40-23(37)13-5-3-2-4-6-13)43-25-21(36)22(20(35)17(10-31)41-25)42-24(38)14-7-15(32)19(34)16(33)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3
InChIKeyZSJVSCZRMDFBGO-UHFFFAOYSA-N
XLogP-0.38
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.57
LogP ≤ 5-0.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(1S,2R,3S,5S,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
CID 6918445
[(1S,2R,3R,5S,6R,8S)-6-hydroxy-8-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
CID 162997702
[(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
CID 177445880
[(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
[(2R,3S,4R,5R,6S)-6-[[(2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71607929
[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
[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
[(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-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
CID 162818801
[6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl pyridine-3-carboxylate
CID 163155965
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O.
What is the InChIKey of [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?
The InChIKey is ZSJVSCZRMDFBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-40-23(37)13-5-3-2-4-6-13)43-25-21(36)22(20(35)17(10-31)41-25)42-24(38)14-7-15(32)19(34)16(33)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 632.57 g/mol, XLogP of -0.38, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 74959451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).