methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate

C15H24O7 — CID 164681212

IUPACmethyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@H]1C
InChIInChI=1S/C15H24O7/c1-8-11(13(17)18-4)9(16)7-10-12(8)22-15(3,20-6)14(2,19-5)21-10/h8,10-12H,7H2,1-6H3/t8-,10+,11?,12+,14-,15-/m0/s1
InChIKeyRUQWTIXIHCFYAU-JJWVJLIZSA-N
MW316.35 g/mol
LogP0.89
Rot. Bonds3

About methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate

methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate (PubChem CID 164681212) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate
PubChem CID164681212
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Namemethyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@H]1C
InChIInChI=1S/C15H24O7/c1-8-11(13(17)18-4)9(16)7-10-12(8)22-15(3,20-6)14(2,19-5)21-10/h8,10-12H,7H2,1-6H3/t8-,10+,11?,12+,14-,15-/m0/s1
InChIKeyRUQWTIXIHCFYAU-JJWVJLIZSA-N
XLogP0.89
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-oxo-6-prop-2-enyl-4a,5,8,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 164681108
(1'R,4'aS,8'aR)-1'-methylspiro[1,3-dioxolane-2,5'-4,4a,6,7,8,8a-hexahydro-1H-isochromene]-3'-one
CID 21676663
(1'R,4'aS,8'aS)-1'-methylspiro[1,3-dioxolane-2,5'-4,4a,6,7,8,8a-hexahydro-1H-isochromene]-3'-one
CID 21676664
2-methoxy-2-methyl-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one
CID 59502301
2-methoxy-4,5,6,6a,7,10-hexahydro-3aH-[1,3]dioxolo[4,5-i]isochromen-8-one
CID 59502319
methyl 6-oxo-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-7-carboxylate
CID 140395187
Methyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 141566991
Ethyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 147779184
(3aR,4aR,8aR,9aS)-2,2-dimethyl-3a,4,4a,5,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-g]isochromen-7-one
CID 10998707
ethyl (1S,2S,3S,4S,6R)-2,3,4-triacetyloxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
CID 11212576
methyl (2S,3S,4aS,7S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-oxospiro[4a,7,8,8a-tetrahydrobenzo[b][1,4]dioxine-6,1'-cyclopentane]-7-carboxylate
CID 11602860
ethyl 2-[(4S,4aS,5R,8aS)-2,2,4-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-yl]acetate
CID 11673436

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate?
The IUPAC name of methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate (CID 164681212) is methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate.
What is the SMILES notation for methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate?
The canonical SMILES for methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate is COC(=O)C1C(=O)C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@H]1C.
What is the InChIKey of methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate?
The InChIKey is RUQWTIXIHCFYAU-JJWVJLIZSA-N. The full InChI is InChI=1S/C15H24O7/c1-8-11(13(17)18-4)9(16)7-10-12(8)22-15(3,20-6)14(2,19-5)21-10/h8,10-12H,7H2,1-6H3/t8-,10+,11?,12+,14-,15-/m0/s1.
What are the key properties of methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate?
methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4aR,8S,8aR)-2,3-dimethoxy-2,3,8-trimethyl-6-oxo-5,7,8,8a-tetrahydro-4aH-benzo[b][1,4]dioxine-7-carboxylate is sourced from PubChem (CID 164681212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).