ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate

C13H20O6 — CID 139251391

IUPACethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate
SMILESCCOC(=O)/C=C1\[C@H](OC)OC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O6/c1-5-16-10(14)6-8-11-9(7-17-12(8)15-4)18-13(2,3)19-11/h6,9,11-12H,5,7H2,1-4H3/b8-6-/t9-,11+,12-/m1/s1
InChIKeyGKCINDUQWLXVIH-XQUCFGBFSA-N
MW272.30 g/mol
LogP1.00
Rot. Bonds3

About ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate

ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate (PubChem CID 139251391) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate
PubChem CID139251391
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nameethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate
SMILESCCOC(=O)/C=C1\[C@H](OC)OC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O6/c1-5-16-10(14)6-8-11-9(7-17-12(8)15-4)18-13(2,3)19-11/h6,9,11-12H,5,7H2,1-4H3/b8-6-/t9-,11+,12-/m1/s1
InChIKeyGKCINDUQWLXVIH-XQUCFGBFSA-N
XLogP1.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate with MolForge

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Related Compounds

Aspergilsmin F
CID 156581971
Aspergilsmin G
CID 156581972
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate
CID 11733567
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)prop-2-enoate
CID 134832551
propan-2-yl (E)-2-methyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 134944873
methyl (Z)-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 134969991
ethyl (E)-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 135076150
4-(7-Acetoxy-2,2-dimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl)-3-methyl-but-2-enoic acid, methyl ester
CID 5363643
4-(7-Acetoxy-2,2-dimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoic acid, methyl ester
CID 5363957
ethyl (E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 11484251
methyl (E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 11674046
8-Hydroxy-3,3-dimethyl-2,4,7,12-tetraoxatricyclo[7.3.0.01,5]dodec-9-en-11-one
CID 101109449

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate (CID 139251391) is ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate is CCOC(=O)/C=C1\[C@H](OC)OC[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate?
The InChIKey is GKCINDUQWLXVIH-XQUCFGBFSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-16-10(14)6-8-11-9(7-17-12(8)15-4)18-13(2,3)19-11/h6,9,11-12H,5,7H2,1-4H3/b8-6-/t9-,11+,12-/m1/s1.
What are the key properties of ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate?
ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate has a molecular weight of 272.30 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate is sourced from PubChem (CID 139251391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).