6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate

C17H21NO7 — CID 10915124

IUPAC6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate
SMILESCOC(=O)[C@@H]1ON(C(=O)OCc2ccccc2)C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H21NO7/c1-17(2)23-12-9-18(25-14(13(12)24-17)15(19)21-3)16(20)22-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyHUSVATCZZSWAKB-MGPQQGTHSA-N
MW351.36 g/mol
LogP1.63
Rot. Bonds3

About 6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate

6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate (PubChem CID 10915124) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is 6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate
PubChem CID10915124
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate
SMILESCOC(=O)[C@@H]1ON(C(=O)OCc2ccccc2)C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H21NO7/c1-17(2)23-12-9-18(25-14(13(12)24-17)15(19)21-3)16(20)22-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyHUSVATCZZSWAKB-MGPQQGTHSA-N
XLogP1.63
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate with MolForge

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Related Compounds

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CID 11177207
5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 11450919
methyl (1S,2S,4R,8R,9R)-7-oxo-4-phenylmethoxy-10,11-dioxa-6-azatricyclo[6.2.1.02,6]undecane-9-carboxylate
CID 101773083
methyl (1R,2S,4R,8S,9S)-7-oxo-4-phenylmethoxy-10,11-dioxa-6-azatricyclo[6.2.1.02,6]undecane-9-carboxylate
CID 101773085
[(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 14887492
tert-butyl (3aR,4S,7aR)-2,2-dimethyl-7-oxo-4-(phenylmethoxymethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 60153740
8-Benzyloxycarbonyl-1,4-dioxa-8-aza-spiro[4.5]decane-6-carboxylic acid methyl ester
CID 20598110
benzyl (3aR,7aS)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 59600139
benzyl 2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 66841555
9-O-benzyl 6-O-ethyl 6-(2-oxoethyl)-1,4-dioxa-9-azaspiro[4.5]decane-6,9-dicarboxylate
CID 118960370
8-O-benzyl 6-O-methyl 6-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-6,8-dicarboxylate
CID 118960440
(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one
CID 163263290

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate (CID 10915124) is 6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate is COC(=O)[C@@H]1ON(C(=O)OCc2ccccc2)C[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate?
The InChIKey is HUSVATCZZSWAKB-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H21NO7/c1-17(2)23-12-9-18(25-14(13(12)24-17)15(19)21-3)16(20)22-10-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3/t12-,13-,14-/m1/s1.
What are the key properties of 6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate?
6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate has a molecular weight of 351.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 4-O-methyl (3aR,4R,7aR)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-4,6-dicarboxylate is sourced from PubChem (CID 10915124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).