(1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one

C34H30O6 — CID 139585309

IUPAC(1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one
SMILESO=C1O[C@@]23[C@H](c4ccccc4)C[C@@H](O)[C@@](O)(c4ccccc4)[C@]2(O)[C@]1(Cc1ccccc1)O[C@H]3c1ccccc1
InChIInChI=1S/C34H30O6/c35-28-21-27(24-15-7-2-8-16-24)33-29(25-17-9-3-10-18-25)39-31(30(36)40-33,22-23-13-5-1-6-14-23)34(33,38)32(28,37)26-19-11-4-12-20-26/h1-20,27-29,35,37-38H,21-22H2/t27-,28+,29-,31+,32-,33+,34+/m0/s1
InChIKeyZRTHDXCISSSDQB-JQQVBRSKSA-N
MW534.61 g/mol
LogP4.20
Rot. Bonds5

About (1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one

(1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one (PubChem CID 139585309) has the molecular formula C34H30O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is (1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one.

Molecular Properties

Compound Name(1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one
PubChem CID139585309
Molecular FormulaC34H30O6
Molecular Weight534.61 g/mol
Exact Mass534.20
IUPAC Name(1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one
SMILESO=C1O[C@@]23[C@H](c4ccccc4)C[C@@H](O)[C@@](O)(c4ccccc4)[C@]2(O)[C@]1(Cc1ccccc1)O[C@H]3c1ccccc1
InChIInChI=1S/C34H30O6/c35-28-21-27(24-15-7-2-8-16-24)33-29(25-17-9-3-10-18-25)39-31(30(36)40-33,22-23-13-5-1-6-14-23)34(33,38)32(28,37)26-19-11-4-12-20-26/h1-20,27-29,35,37-38H,21-22H2/t27-,28+,29-,31+,32-,33+,34+/m0/s1
InChIKeyZRTHDXCISSSDQB-JQQVBRSKSA-N
XLogP4.20
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one?
The IUPAC name of (1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one (CID 139585309) is (1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one.
What is the SMILES notation for (1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one?
The canonical SMILES for (1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one is O=C1O[C@@]23[C@H](c4ccccc4)C[C@@H](O)[C@@](O)(c4ccccc4)[C@]2(O)[C@]1(Cc1ccccc1)O[C@H]3c1ccccc1.
What is the InChIKey of (1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one?
The InChIKey is ZRTHDXCISSSDQB-JQQVBRSKSA-N. The full InChI is InChI=1S/C34H30O6/c35-28-21-27(24-15-7-2-8-16-24)33-29(25-17-9-3-10-18-25)39-31(30(36)40-33,22-23-13-5-1-6-14-23)34(33,38)32(28,37)26-19-11-4-12-20-26/h1-20,27-29,35,37-38H,21-22H2/t27-,28+,29-,31+,32-,33+,34+/m0/s1.
What are the key properties of (1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one?
(1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one has a molecular weight of 534.61 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,6R,7S,9S)-7-benzyl-4,5,6-trihydroxy-2,5,9-triphenyl-8,10-dioxatricyclo[5.2.2.01,6]undecan-11-one is sourced from PubChem (CID 139585309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).