methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate

C14H22O6 — CID 5365345

IUPACmethyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC(O)C2OC(C)(C)OC12
InChIInChI=1S/C14H22O6/c1-8(6-11(16)17-4)5-10-13-12(9(15)7-18-10)19-14(2,3)20-13/h6,9-10,12-13,15H,5,7H2,1-4H3/b8-6+
InChIKeyOERFWUXEOGLHRA-SOFGYWHQSA-N
MW286.32 g/mol
LogP0.78
Rot. Bonds3

About methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate

methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate (PubChem CID 5365345) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
PubChem CID5365345
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namemethyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC(O)C2OC(C)(C)OC12
InChIInChI=1S/C14H22O6/c1-8(6-11(16)17-4)5-10-13-12(9(15)7-18-10)19-14(2,3)20-13/h6,9-10,12-13,15H,5,7H2,1-4H3/b8-6+
InChIKeyOERFWUXEOGLHRA-SOFGYWHQSA-N
XLogP0.78
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-4-(7-hydroxy-2,2-dimethyl-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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Related Compounds

ethyl 4-[(3aS,4S,7R,7aR)-2,2-dimethyl-7-[(sulfamoylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate
CID 57270426
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-enoic acid
CID 57056464
[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
CID 58510403
ethyl (E)-4-[(3aS,4S,7aR)-7-(2-oxoethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate
CID 45358459
potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 169442673
[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid
CID 174220042
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 129131488
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] 3-methylbut-2-enoate
CID 154793140
methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 173329101
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
methyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 10868575

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate (CID 5365345) is methyl (E)-4-(7-hydroxy-2,2-dimethyl-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 methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate is COC(=O)/C=C(\C)CC1OCC(O)C2OC(C)(C)OC12.
What is the InChIKey of methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The InChIKey is OERFWUXEOGLHRA-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H22O6/c1-8(6-11(16)17-4)5-10-13-12(9(15)7-18-10)19-14(2,3)20-13/h6,9-10,12-13,15H,5,7H2,1-4H3/b8-6+.
What are the key properties of methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate has a molecular weight of 286.32 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate is sourced from PubChem (CID 5365345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).