[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate

C34H32O14 — CID 164625136

IUPAC[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2c(OC(C)=O)cc3c4c(ccc(-c5ccccc5)c24)C(=O)OC3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H32O14/c1-16(35)41-15-26-30(44-18(3)37)31(45-19(4)38)32(46-20(5)39)34(47-26)48-29-25(43-17(2)36)13-22-14-42-33(40)24-12-11-23(28(29)27(22)24)21-9-7-6-8-10-21/h6-13,26,30-32,34H,14-15H2,1-5H3/t26-,30-,31+,32-,34+/m0/s1
InChIKeyJUBIVMVXTGESLP-LQWBBQKASA-N
MW664.62 g/mol
LogP3.56
Rot. Bonds9

About [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate (PubChem CID 164625136) has the molecular formula C34H32O14 and a molecular weight of 664.62 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate
PubChem CID164625136
Molecular FormulaC34H32O14
Molecular Weight664.62 g/mol
Exact Mass664.18
IUPAC Name[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2c(OC(C)=O)cc3c4c(ccc(-c5ccccc5)c24)C(=O)OC3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H32O14/c1-16(35)41-15-26-30(44-18(3)37)31(45-19(4)38)32(46-20(5)39)34(47-26)48-29-25(43-17(2)36)13-22-14-42-33(40)24-12-11-23(28(29)27(22)24)21-9-7-6-8-10-21/h6-13,26,30-32,34H,14-15H2,1-5H3/t26-,30-,31+,32-,34+/m0/s1
InChIKeyJUBIVMVXTGESLP-LQWBBQKASA-N
XLogP3.56
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.62
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate (CID 164625136) is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2c(OC(C)=O)cc3c4c(ccc(-c5ccccc5)c24)C(=O)OC3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate?
The InChIKey is JUBIVMVXTGESLP-LQWBBQKASA-N. The full InChI is InChI=1S/C34H32O14/c1-16(35)41-15-26-30(44-18(3)37)31(45-19(4)38)32(46-20(5)39)34(47-26)48-29-25(43-17(2)36)13-22-14-42-33(40)24-12-11-23(28(29)27(22)24)21-9-7-6-8-10-21/h6-13,26,30-32,34H,14-15H2,1-5H3/t26-,30-,31+,32-,34+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate?
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 664.62 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[(7-acetyloxy-2-oxo-10-phenyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 164625136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).