[3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate

C23H28O11 — CID 85191720

IUPAC[3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate
SMILESCC12CC3(O)OC(O1)C1(CO)C3CC21OC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,21(13,10-24)19(33-20)34-22)32-18-16(27)15(26)14(25)12(31-18)8-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3
InChIKeyXPSPAXSLPOGEEE-UHFFFAOYSA-N
MW480.47 g/mol
LogP-1.36
Rot. Bonds6

About [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate

[3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate (PubChem CID 85191720) has the molecular formula C23H28O11 and a molecular weight of 480.47 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate
PubChem CID85191720
Molecular FormulaC23H28O11
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name[3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate
SMILESCC12CC3(O)OC(O1)C1(CO)C3CC21OC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,21(13,10-24)19(33-20)34-22)32-18-16(27)15(26)14(25)12(31-18)8-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3
InChIKeyXPSPAXSLPOGEEE-UHFFFAOYSA-N
XLogP-1.36
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(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-[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
[(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
[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
[(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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
CID 10722497
[(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
[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
[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 [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate (CID 85191720) is [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate is CC12CC3(O)OC(O1)C1(CO)C3CC21OC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate?
The InChIKey is XPSPAXSLPOGEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,21(13,10-24)19(33-20)34-22)32-18-16(27)15(26)14(25)12(31-18)8-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3.
What are the key properties of [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate?
[3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate has a molecular weight of 480.47 g/mol, XLogP of -1.36, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[[6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 85191720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).