acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate

C35H43NO10 — CID 143739469

IUPACacetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2cc(Cc3ccc(C4CC4)cc3)c(C#N)cc2OC2CCC2)O1
InChIInChI=1S/C31H35NO6.2C2H4O2/c1-19(33)35-18-28-15-27(36-20(2)34)16-31(38-28)29-13-24(12-21-6-8-22(9-7-21)23-10-11-23)25(17-32)14-30(29)37-26-4-3-5-26;2*1-2(3)4/h6-9,13-14,23,26-28,31H,3-5,10-12,15-16,18H2,1-2H3;2*1H3,(H,3,4)/t27-,28-,31+;;/m0../s1
InChIKeyPWSGOEVRXUPERH-LDBNBGKSSA-N
MW637.73 g/mol
LogP5.85
Rot. Bonds9

About acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate

acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 143739469) has the molecular formula C35H43NO10 and a molecular weight of 637.73 g/mol. Its IUPAC name is acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Nameacetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
PubChem CID143739469
Molecular FormulaC35H43NO10
Molecular Weight637.73 g/mol
Exact Mass637.29
IUPAC Nameacetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2cc(Cc3ccc(C4CC4)cc3)c(C#N)cc2OC2CCC2)O1
InChIInChI=1S/C31H35NO6.2C2H4O2/c1-19(33)35-18-28-15-27(36-20(2)34)16-31(38-28)29-13-24(12-21-6-8-22(9-7-21)23-10-11-23)25(17-32)14-30(29)37-26-4-3-5-26;2*1-2(3)4/h6-9,13-14,23,26-28,31H,3-5,10-12,15-16,18H2,1-2H3;2*1H3,(H,3,4)/t27-,28-,31+;;/m0../s1
InChIKeyPWSGOEVRXUPERH-LDBNBGKSSA-N
XLogP5.85
TPSA169.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate (CID 143739469) is acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)O.CC(=O)O.CC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2cc(Cc3ccc(C4CC4)cc3)c(C#N)cc2OC2CCC2)O1.
What is the InChIKey of acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The InChIKey is PWSGOEVRXUPERH-LDBNBGKSSA-N. The full InChI is InChI=1S/C31H35NO6.2C2H4O2/c1-19(33)35-18-28-15-27(36-20(2)34)16-31(38-28)29-13-24(12-21-6-8-22(9-7-21)23-10-11-23)25(17-32)14-30(29)37-26-4-3-5-26;2*1-2(3)4/h6-9,13-14,23,26-28,31H,3-5,10-12,15-16,18H2,1-2H3;2*1H3,(H,3,4)/t27-,28-,31+;;/m0../s1.
What are the key properties of acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 637.73 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 143739469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).