[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

C23H28O14 — CID 154790759

IUPAC[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
SMILESC[C@@]12C[C@@]3(O)O[C@@H](O1)C1(CO)C3C[C@@]12OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O
InChIInChI=1S/C23H28O14/c1-20-6-22(32)12-4-23(20,21(12,7-24)19(36-20)37-22)35-18-16(30)15(29)14(28)11(34-18)5-33-17(31)8-2-9(25)13(27)10(26)3-8/h2-3,11-12,14-16,18-19,24-30,32H,4-7H2,1H3/t11?,12?,14?,15?,16?,18?,19-,20+,21?,22-,23+/m1/s1
InChIKeyVUMDOEIOARUSRC-LOUSTULBSA-N
MW528.46 g/mol
LogP-2.24
Rot. Bonds6

About [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

[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 (PubChem CID 154790759) has the molecular formula C23H28O14 and a molecular weight of 528.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154790759
Molecular FormulaC23H28O14
Molecular Weight528.46 g/mol
Exact Mass528.15
IUPAC Name[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
SMILESC[C@@]12C[C@@]3(O)O[C@@H](O1)C1(CO)C3C[C@@]12OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O
InChIInChI=1S/C23H28O14/c1-20-6-22(32)12-4-23(20,21(12,7-24)19(36-20)37-22)35-18-16(30)15(29)14(28)11(34-18)5-33-17(31)8-2-9(25)13(27)10(26)3-8/h2-3,11-12,14-16,18-19,24-30,32H,4-7H2,1H3/t11?,12?,14?,15?,16?,18?,19-,20+,21?,22-,23+/m1/s1
InChIKeyVUMDOEIOARUSRC-LOUSTULBSA-N
XLogP-2.24
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 5-2.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[(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,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
[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
[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-[[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
[(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
[(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
[(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-[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@]12C[C@@]3(O)O[C@@H](O1)C1(CO)C3C[C@@]12OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O.
What is the InChIKey of [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?
The InChIKey is VUMDOEIOARUSRC-LOUSTULBSA-N. The full InChI is InChI=1S/C23H28O14/c1-20-6-22(32)12-4-23(20,21(12,7-24)19(36-20)37-22)35-18-16(30)15(29)14(28)11(34-18)5-33-17(31)8-2-9(25)13(27)10(26)3-8/h2-3,11-12,14-16,18-19,24-30,32H,4-7H2,1H3/t11?,12?,14?,15?,16?,18?,19-,20+,21?,22-,23+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 528.46 g/mol, XLogP of -2.24, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 154790759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).