ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate

C17H24O7 — CID 134832495

IUPACethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=CC[C@H]1[C@H]1O[C@@H]2OC(C)(C)OC2C1OC
InChIInChI=1S/C17H24O7/c1-5-21-15(19)11-9(7-6-8-10(11)18)12-13(20-4)14-16(22-12)24-17(2,3)23-14/h6,8-9,11-14,16H,5,7H2,1-4H3/t9-,11+,12-,13?,14?,16-/m1/s1
InChIKeyVICJLYOYXCPVJS-BCDWRYECSA-N
MW340.37 g/mol
LogP1.20
Rot. Bonds4

About ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 134832495) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID134832495
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Nameethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=CC[C@H]1[C@H]1O[C@@H]2OC(C)(C)OC2C1OC
InChIInChI=1S/C17H24O7/c1-5-21-15(19)11-9(7-6-8-10(11)18)12-13(20-4)14-16(22-12)24-17(2,3)23-14/h6,8-9,11-14,16H,5,7H2,1-4H3/t9-,11+,12-,13?,14?,16-/m1/s1
InChIKeyVICJLYOYXCPVJS-BCDWRYECSA-N
XLogP1.20
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

6-[(3aR,4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]cyclohex-4-ene-1,3-dione
CID 176514072
methyl (1R,7R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate
CID 359460
ethyl (1S,3aR,4R,5R,7aR)-5-methyl-1-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 16220651
ethyl (1R,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832496
ethyl (6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832497
methyl (2R,7R,8R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate
CID 90661869
8-O-ethyl 7-O-methyl (2R,7S,8R,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7,8-dicarboxylate
CID 90661888
methyl (7R,8S)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate
CID 90662477
methyl (7R)-8-methyl-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate
CID 367563
8-O-ethyl 7-O-methyl (2R,7S,12R,16R)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7,8-dicarboxylate
CID 367565
methyl (2R,7R,12R,16R)-8-(acetyloxymethyl)-3,6-dioxospiro[11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-14,1'-cyclohexane]-7-carboxylate
CID 367566
(5R,6R)-6-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5,6-dimethylcyclohex-2-en-1-one
CID 10889910

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate (CID 134832495) is ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=CC[C@H]1[C@H]1O[C@@H]2OC(C)(C)OC2C1OC.
What is the InChIKey of ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is VICJLYOYXCPVJS-BCDWRYECSA-N. The full InChI is InChI=1S/C17H24O7/c1-5-21-15(19)11-9(7-6-8-10(11)18)12-13(20-4)14-16(22-12)24-17(2,3)23-14/h6,8-9,11-14,16H,5,7H2,1-4H3/t9-,11+,12-,13?,14?,16-/m1/s1.
What are the key properties of ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 340.37 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134832495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).