prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate

C22H25NO9S — CID 134814342

IUPACprop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate
SMILESC=CCOC(=O)N1C(=O)O[C@H]2C(OC(C)=O)C(COC(C)=O)O[C@H](Sc3ccc(C)cc3)[C@H]21
InChIInChI=1S/C22H25NO9S/c1-5-10-28-21(26)23-17-19(32-22(23)27)18(30-14(4)25)16(11-29-13(3)24)31-20(17)33-15-8-6-12(2)7-9-15/h5-9,16-20H,1,10-11H2,2-4H3/t16?,17-,18?,19+,20+/m0/s1
InChIKeyAKJHOEZUICEVRK-KMMPOOCJSA-N
MW479.51 g/mol
LogP2.82
Rot. Bonds7

About prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate

prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate (PubChem CID 134814342) has the molecular formula C22H25NO9S and a molecular weight of 479.51 g/mol. Its IUPAC name is prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate
PubChem CID134814342
Molecular FormulaC22H25NO9S
Molecular Weight479.51 g/mol
Exact Mass479.13
IUPAC Nameprop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate
SMILESC=CCOC(=O)N1C(=O)O[C@H]2C(OC(C)=O)C(COC(C)=O)O[C@H](Sc3ccc(C)cc3)[C@H]21
InChIInChI=1S/C22H25NO9S/c1-5-10-28-21(26)23-17-19(32-22(23)27)18(30-14(4)25)16(11-29-13(3)24)31-20(17)33-15-8-6-12(2)7-9-15/h5-9,16-20H,1,10-11H2,2-4H3/t16?,17-,18?,19+,20+/m0/s1
InChIKeyAKJHOEZUICEVRK-KMMPOOCJSA-N
XLogP2.82
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate?
The IUPAC name of prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate (CID 134814342) is prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate?
The canonical SMILES for prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate is C=CCOC(=O)N1C(=O)O[C@H]2C(OC(C)=O)C(COC(C)=O)O[C@H](Sc3ccc(C)cc3)[C@H]21.
What is the InChIKey of prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate?
The InChIKey is AKJHOEZUICEVRK-KMMPOOCJSA-N. The full InChI is InChI=1S/C22H25NO9S/c1-5-10-28-21(26)23-17-19(32-22(23)27)18(30-14(4)25)16(11-29-13(3)24)31-20(17)33-15-8-6-12(2)7-9-15/h5-9,16-20H,1,10-11H2,2-4H3/t16?,17-,18?,19+,20+/m0/s1.
What are the key properties of prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate?
prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate has a molecular weight of 479.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 134814342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).