ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate

C17H26O6 — CID 57116762

IUPACethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)C[C@@H]1OC[C@H](CC=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H26O6/c1-5-20-14(19)9-11(2)8-13-16-15(22-17(3,4)23-16)12(6-7-18)10-21-13/h7,9,12-13,15-16H,5-6,8,10H2,1-4H3/t12-,13-,15+,16-/m0/s1
InChIKeyWMPINZFXRXIIKI-UGQVUOCMSA-N
MW326.39 g/mol
LogP2.01
Rot. Bonds6

About ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate

ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate (PubChem CID 57116762) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate
PubChem CID57116762
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Nameethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)C[C@@H]1OC[C@H](CC=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H26O6/c1-5-20-14(19)9-11(2)8-13-16-15(22-17(3,4)23-16)12(6-7-18)10-21-13/h7,9,12-13,15-16H,5-6,8,10H2,1-4H3/t12-,13-,15+,16-/m0/s1
InChIKeyWMPINZFXRXIIKI-UGQVUOCMSA-N
XLogP2.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

2beta-Methoxy-2-deethoxyphantomolin
CID 70697849
[(1S,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 73354392
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 168285889
2-Propenoic acid, 2-methyl-, (3aR,4S,8S,11S,11aS)-8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxy(6E)-cyclodeca(b)furan-4-yl ester
CID 5281493
2|A-Methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate
CID 73345320
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (Z)-2-methylbut-2-enoate
CID 168273890
[(1R,2S,6R,7S,11S)-11-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-12-en-7-yl] (E)-2-methylbut-2-enoate
CID 168286244
[(1R,2S,6R,7S,11S)-11-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-12-en-7-yl] 2-methylprop-2-enoate
CID 168287512
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 168291774
(11-Methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl) 2-methylprop-2-enoate
CID 75012047
(11-Ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl) 2-methylprop-2-enoate
CID 3488093
2beta-methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate
CID 70697821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
The IUPAC name of ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate (CID 57116762) is ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
The canonical SMILES for ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate is CCOC(=O)C=C(C)C[C@@H]1OC[C@H](CC=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
The InChIKey is WMPINZFXRXIIKI-UGQVUOCMSA-N. The full InChI is InChI=1S/C17H26O6/c1-5-20-14(19)9-11(2)8-13-16-15(22-17(3,4)23-16)12(6-7-18)10-21-13/h7,9,12-13,15-16H,5-6,8,10H2,1-4H3/t12-,13-,15+,16-/m0/s1.
What are the key properties of ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate?
ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate has a molecular weight of 326.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 57116762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).