[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate

C27H29NO6 — CID 143739289

IUPAC[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2cc(Cc3ccc(C4CC4)cc3)c(C#N)cc2O)O1
InChIInChI=1S/C27H29NO6/c1-16(29)32-15-24-12-23(33-17(2)30)13-27(34-24)25-10-21(22(14-28)11-26(25)31)9-18-3-5-19(6-4-18)20-7-8-20/h3-6,10-11,20,23-24,27,31H,7-9,12-13,15H2,1-2H3/t23-,24-,27+/m0/s1
InChIKeyYYWIELLLXQCUDI-NLJOTIRTSA-N
MW463.53 g/mol
LogP4.45
Rot. Bonds7

About [(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate

[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate (PubChem CID 143739289) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is [(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate
PubChem CID143739289
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2cc(Cc3ccc(C4CC4)cc3)c(C#N)cc2O)O1
InChIInChI=1S/C27H29NO6/c1-16(29)32-15-24-12-23(33-17(2)30)13-27(34-24)25-10-21(22(14-28)11-26(25)31)9-18-3-5-19(6-4-18)20-7-8-20/h3-6,10-11,20,23-24,27,31H,7-9,12-13,15H2,1-2H3/t23-,24-,27+/m0/s1
InChIKeyYYWIELLLXQCUDI-NLJOTIRTSA-N
XLogP4.45
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate (CID 143739289) is [(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2cc(Cc3ccc(C4CC4)cc3)c(C#N)cc2O)O1.
What is the InChIKey of [(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate?
The InChIKey is YYWIELLLXQCUDI-NLJOTIRTSA-N. The full InChI is InChI=1S/C27H29NO6/c1-16(29)32-15-24-12-23(33-17(2)30)13-27(34-24)25-10-21(22(14-28)11-26(25)31)9-18-3-5-19(6-4-18)20-7-8-20/h3-6,10-11,20,23-24,27,31H,7-9,12-13,15H2,1-2H3/t23-,24-,27+/m0/s1.
What are the key properties of [(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate?
[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate has a molecular weight of 463.53 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 143739289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).