methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

C20H27NO8 — CID 11441211

IUPACmethyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]2[C@H]1N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO8/c1-20(2)28-14-13(15(17(22)24-4)27-18(25-5)16(14)29-20)21(3)19(23)26-11-12-9-7-6-8-10-12/h6-10,13-16,18H,11H2,1-5H3/t13-,14+,15+,16+,18+/m1/s1
InChIKeyKQCFZBVJEHWULW-IMPIEMTGSA-N
MW409.44 g/mol
LogP1.69
Rot. Bonds5

About methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (PubChem CID 11441211) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
PubChem CID11441211
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Namemethyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]2[C@H]1N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO8/c1-20(2)28-14-13(15(17(22)24-4)27-18(25-5)16(14)29-20)21(3)19(23)26-11-12-9-7-6-8-10-12/h6-10,13-16,18H,11H2,1-5H3/t13-,14+,15+,16+,18+/m1/s1
InChIKeyKQCFZBVJEHWULW-IMPIEMTGSA-N
XLogP1.69
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The IUPAC name of methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (CID 11441211) is methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.
What is the SMILES notation for methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The canonical SMILES for methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is COC(=O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]2[C@H]1N(C)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The InChIKey is KQCFZBVJEHWULW-IMPIEMTGSA-N. The full InChI is InChI=1S/C20H27NO8/c1-20(2)28-14-13(15(17(22)24-4)27-18(25-5)16(14)29-20)21(3)19(23)26-11-12-9-7-6-8-10-12/h6-10,13-16,18H,11H2,1-5H3/t13-,14+,15+,16+,18+/m1/s1.
What are the key properties of methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,6S,7R,7aS)-4-methoxy-2,2-dimethyl-7-[methyl(phenylmethoxycarbonyl)amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is sourced from PubChem (CID 11441211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).