[(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate

C24H30O11 — CID 11968455

IUPAC[(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
SMILESC[C@@]1(O)C[C@]2(C)OC(=O)C3(COC(=O)c4ccccc4)[C@H]1C[C@@]32O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H30O11/c1-21(31)10-22(2)24(34-19-17(28)16(27)15(26)13(9-25)33-19)8-14(21)23(24,20(30)35-22)11-32-18(29)12-6-4-3-5-7-12/h3-7,13-17,19,25-28,31H,8-11H2,1-2H3/t13-,14+,15-,16+,17-,19+,21-,22+,23?,24+/m1/s1
InChIKeyKZBNOBUJMFEGEB-UTBYKYIUSA-N
MW494.49 g/mol
LogP-1.12
Rot. Bonds6

About [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate

[(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate (PubChem CID 11968455) has the molecular formula C24H30O11 and a molecular weight of 494.49 g/mol. Its IUPAC name is [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
PubChem CID11968455
Molecular FormulaC24H30O11
Molecular Weight494.49 g/mol
Exact Mass494.18
IUPAC Name[(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
SMILESC[C@@]1(O)C[C@]2(C)OC(=O)C3(COC(=O)c4ccccc4)[C@H]1C[C@@]32O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H30O11/c1-21(31)10-22(2)24(34-19-17(28)16(27)15(26)13(9-25)33-19)8-14(21)23(24,20(30)35-22)11-32-18(29)12-6-4-3-5-7-12/h3-7,13-17,19,25-28,31H,8-11H2,1-2H3/t13-,14+,15-,16+,17-,19+,21-,22+,23?,24+/m1/s1
InChIKeyKZBNOBUJMFEGEB-UTBYKYIUSA-N
XLogP-1.12
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
The IUPAC name of [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate (CID 11968455) is [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate.
What is the SMILES notation for [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
The canonical SMILES for [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate is C[C@@]1(O)C[C@]2(C)OC(=O)C3(COC(=O)c4ccccc4)[C@H]1C[C@@]32O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
The InChIKey is KZBNOBUJMFEGEB-UTBYKYIUSA-N. The full InChI is InChI=1S/C24H30O11/c1-21(31)10-22(2)24(34-19-17(28)16(27)15(26)13(9-25)33-19)8-14(21)23(24,20(30)35-22)11-32-18(29)12-6-4-3-5-7-12/h3-7,13-17,19,25-28,31H,8-11H2,1-2H3/t13-,14+,15-,16+,17-,19+,21-,22+,23?,24+/m1/s1.
What are the key properties of [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
[(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate has a molecular weight of 494.49 g/mol, XLogP of -1.12, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate is sourced from PubChem (CID 11968455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).