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

C19H28O7 — CID 5363142

IUPACmethyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
SMILESC=CCC1(OC(C)=O)COC(C/C(C)=C/C(=O)OC)C2OC(C)(C)OC21
InChIInChI=1S/C19H28O7/c1-7-8-19(24-13(3)20)11-23-14(9-12(2)10-15(21)22-6)16-17(19)26-18(4,5)25-16/h7,10,14,16-17H,1,8-9,11H2,2-6H3/b12-10+
InChIKeyUMRJOQCDYFNMME-ZRDIBKRKSA-N
MW368.43 g/mol
LogP2.29
Rot. Bonds6

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

methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate (PubChem CID 5363142) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
PubChem CID5363142
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Namemethyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
SMILESC=CCC1(OC(C)=O)COC(C/C(C)=C/C(=O)OC)C2OC(C)(C)OC21
InChIInChI=1S/C19H28O7/c1-7-8-19(24-13(3)20)11-23-14(9-12(2)10-15(21)22-6)16-17(19)26-18(4,5)25-16/h7,10,14,16-17H,1,8-9,11H2,2-6H3/b12-10+
InChIKeyUMRJOQCDYFNMME-ZRDIBKRKSA-N
XLogP2.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate with MolForge

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Related Compounds

ethyl (E)-4-[(3aS,4S,7R,7aS)-7-hydroxy-7-prop-2-enylspiro[3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-methylbut-2-enoate
CID 101858324
{(1s,2z,4s,5r,9r,11s,12s)-1,11-Bisacetoxy-5,12-dimethyl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757529
{(1r,2z,4s,5r,9r,11s,12s)-11-Acetoxy-5,12-dimethyl-1-methoxy-15-oxatricyclo[10,2,1,0 4,9]-pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757707
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-2-[(3E)-2-methylnona-3,8-dien-2-yl]-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 139249730
D-allo-Dec-2-enonic acid, 5,81-anhydro-2,3,4,9-tetradeoxy-8-C-(hydroxymethyl)-3-methyl-7,8-O-(1-methylethylidene)-, methyl ester, 10-acetate, (E)-
CID 177843057
4-(7-Allyl-7-hydroxy-2,2-dimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoic acid, methyl ester
CID 5362781
4-(7-Hydroxy-2,2,7-trimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoic acid, methyl ester
CID 5363359
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
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-acetoxy-3-allyl-2,2-dimethyl-6-(3-methoxycarbonyl-2-methylallyl)-
CID 5363809
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-(2-acetoxyethyl)-7-hydroxy-2,2-dimethyl-4-(3-methoxycarbonyl-2-methylallyl)-
CID 5363826
d-Allo-dec-2-enonic acid, 5,8-anhydro-2,3,4,9-tetradeoxy-8-C-(hydroxymethyl)-3-methyl-7,8-O-(1-methylethylidene)-, methyl ester, 10-acetate, (E)-
CID 5363827
4-[7-Acetoxy-3a-(2-acetoxy-ethyl)-2,2-dimethyl-tetrahydro[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methyl-but-2-enoic acid, methyl ester
CID 5363915

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate (CID 5363142) is methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate is C=CCC1(OC(C)=O)COC(C/C(C)=C/C(=O)OC)C2OC(C)(C)OC21.
What is the InChIKey of methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
The InChIKey is UMRJOQCDYFNMME-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H28O7/c1-7-8-19(24-13(3)20)11-23-14(9-12(2)10-15(21)22-6)16-17(19)26-18(4,5)25-16/h7,10,14,16-17H,1,8-9,11H2,2-6H3/b12-10+.
What are the key properties of methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate?
methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate has a molecular weight of 368.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(7-acetyloxy-2,2-dimethyl-7-prop-2-enyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate is sourced from PubChem (CID 5363142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).