ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate

C23H29NO7 — CID 134832842

IUPACethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C2CC1[C@H](OC(C)=O)[C@@H](COC(C)=O)O2
InChIInChI=1S/C23H29NO7/c1-6-28-23(27)21-14(3)24(17-9-7-13(2)8-10-17)20-11-18(21)22(30-16(5)26)19(31-20)12-29-15(4)25/h7-10,18-20,22H,6,11-12H2,1-5H3/t18?,19-,20?,22+/m1/s1
InChIKeySHRYRHHQVUTUJE-VYIQXXGSSA-N
MW431.49 g/mol
LogP2.88
Rot. Bonds6

About ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate

ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate (PubChem CID 134832842) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate
PubChem CID134832842
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Nameethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C2CC1[C@H](OC(C)=O)[C@@H](COC(C)=O)O2
InChIInChI=1S/C23H29NO7/c1-6-28-23(27)21-14(3)24(17-9-7-13(2)8-10-17)20-11-18(21)22(30-16(5)26)19(31-20)12-29-15(4)25/h7-10,18-20,22H,6,11-12H2,1-5H3/t18?,19-,20?,22+/m1/s1
InChIKeySHRYRHHQVUTUJE-VYIQXXGSSA-N
XLogP2.88
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate
CID 101252628
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate
CID 123973294
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-methylphenyl)disulfanyl]oxan-2-yl]methyl acetate
CID 102503651
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate (CID 134832842) is ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C2CC1[C@H](OC(C)=O)[C@@H](COC(C)=O)O2.
What is the InChIKey of ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate?
The InChIKey is SHRYRHHQVUTUJE-VYIQXXGSSA-N. The full InChI is InChI=1S/C23H29NO7/c1-6-28-23(27)21-14(3)24(17-9-7-13(2)8-10-17)20-11-18(21)22(30-16(5)26)19(31-20)12-29-15(4)25/h7-10,18-20,22H,6,11-12H2,1-5H3/t18?,19-,20?,22+/m1/s1.
What are the key properties of ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate?
ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-acetyloxy-3-(acetyloxymethyl)-7-methyl-8-(4-methylphenyl)-2-oxa-8-azabicyclo[3.3.1]non-6-ene-6-carboxylate is sourced from PubChem (CID 134832842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).