methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate

C25H35NO10 — CID 118337254

IUPACmethyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@H](c2ccc(OC)cc2)N([C@@H]2O[C@@H](C3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C25H35NO10/c1-23(2)31-13-17(33-23)18-19-20(35-24(3,4)34-19)21(32-18)26-16(14-8-10-15(28-5)11-9-14)12-25(30-7,36-26)22(27)29-6/h8-11,16-21H,12-13H2,1-7H3/t16-,17?,18+,19-,20-,21-,25-/m1/s1
InChIKeyOBIJBXURERONDK-ILNJUMMZSA-N
MW509.55 g/mol
LogP2.29
Rot. Bonds6

About methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate

methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate (PubChem CID 118337254) has the molecular formula C25H35NO10 and a molecular weight of 509.55 g/mol. Its IUPAC name is methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate
PubChem CID118337254
Molecular FormulaC25H35NO10
Molecular Weight509.55 g/mol
Exact Mass509.23
IUPAC Namemethyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@H](c2ccc(OC)cc2)N([C@@H]2O[C@@H](C3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C25H35NO10/c1-23(2)31-13-17(33-23)18-19-20(35-24(3,4)34-19)21(32-18)26-16(14-8-10-15(28-5)11-9-14)12-25(30-7,36-26)22(27)29-6/h8-11,16-21H,12-13H2,1-7H3/t16-,17?,18+,19-,20-,21-,25-/m1/s1
InChIKeyOBIJBXURERONDK-ILNJUMMZSA-N
XLogP2.29
TPSA103.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate (CID 118337254) is methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate is COC(=O)[C@@]1(OC)C[C@H](c2ccc(OC)cc2)N([C@@H]2O[C@@H](C3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@H]32)O1.
What is the InChIKey of methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate?
The InChIKey is OBIJBXURERONDK-ILNJUMMZSA-N. The full InChI is InChI=1S/C25H35NO10/c1-23(2)31-13-17(33-23)18-19-20(35-24(3,4)34-19)21(32-18)26-16(14-8-10-15(28-5)11-9-14)12-25(30-7,36-26)22(27)29-6/h8-11,16-21H,12-13H2,1-7H3/t16-,17?,18+,19-,20-,21-,25-/m1/s1.
What are the key properties of methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate?
methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate has a molecular weight of 509.55 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-2-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methoxy-3-(4-methoxyphenyl)-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 118337254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).