methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate

C22H36O6 — CID 138965543

IUPACmethyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@@H]([C@@]2(C)CCCC(C)(C)C2)CC[C@H]2[C@H](OC)O[C@H](OC)[C@@H]12
InChIInChI=1S/C22H36O6/c1-21(2)10-7-11-22(3,12-21)14-9-8-13-15(16(17(14)23)18(24)25-4)20(27-6)28-19(13)26-5/h13-16,19-20H,7-12H2,1-6H3/t13-,14+,15-,16+,19-,20+,22+/m1/s1
InChIKeyRVHIMMKAQBNPBR-HVJJXDSXSA-N
MW396.52 g/mol
LogP3.57
Rot. Bonds4

About methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate

methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate (PubChem CID 138965543) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate
PubChem CID138965543
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Namemethyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@@H]([C@@]2(C)CCCC(C)(C)C2)CC[C@H]2[C@H](OC)O[C@H](OC)[C@@H]12
InChIInChI=1S/C22H36O6/c1-21(2)10-7-11-22(3,12-21)14-9-8-13-15(16(17(14)23)18(24)25-4)20(27-6)28-19(13)26-5/h13-16,19-20H,7-12H2,1-6H3/t13-,14+,15-,16+,19-,20+,22+/m1/s1
InChIKeyRVHIMMKAQBNPBR-HVJJXDSXSA-N
XLogP3.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate with MolForge

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Related Compounds

[(1S,3S,4aS,9aS)-1-acetyloxy-4a,7,7-trimethyl-9-oxospiro[1,3,4,6,8,9a-hexahydrocyclohepta[c]pyran-5,2'-1,3-dioxolane]-3-yl] acetate
CID 11165021
[(1S,3S,4aR,9aS)-1,3-diacetyloxy-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-4a-yl]methyl 2-methylpentanoate
CID 44130260
[(1S,3S,4aR,9aS)-1,3-diacetyloxy-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-4a-yl]methyl 2,2-dimethylpropanoate
CID 44130751
[(1S,3S,4aR,9aS)-1,3-diacetyloxy-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-4a-yl]methyl 2-ethylbutanoate
CID 44130974
[(1S,3S,4aR,9aS)-1,3-diacetyloxy-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-4a-yl]methyl cyclohexanecarboxylate
CID 44130975

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate (CID 138965543) is methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate is COC(=O)[C@@H]1C(=O)[C@@H]([C@@]2(C)CCCC(C)(C)C2)CC[C@H]2[C@H](OC)O[C@H](OC)[C@@H]12.
What is the InChIKey of methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate?
The InChIKey is RVHIMMKAQBNPBR-HVJJXDSXSA-N. The full InChI is InChI=1S/C22H36O6/c1-21(2)10-7-11-22(3,12-21)14-9-8-13-15(16(17(14)23)18(24)25-4)20(27-6)28-19(13)26-5/h13-16,19-20H,7-12H2,1-6H3/t13-,14+,15-,16+,19-,20+,22+/m1/s1.
What are the key properties of methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate?
methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate has a molecular weight of 396.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate is sourced from PubChem (CID 138965543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).