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

C20H30O9 — CID 5363915

IUPACmethyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC2(CCOC(C)=O)OC(C)(C)OC2C1OC(C)=O
InChIInChI=1S/C20H30O9/c1-12(10-16(23)24-6)9-15-17(27-14(3)22)18-20(11-26-15,7-8-25-13(2)21)29-19(4,5)28-18/h10,15,17-18H,7-9,11H2,1-6H3/b12-10+
InChIKeyPLTAJOBATZYEIN-ZRDIBKRKSA-N
MW414.45 g/mol
LogP1.67
Rot. Bonds7

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

methyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate (PubChem CID 5363915) has the molecular formula C20H30O9 and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate
PubChem CID5363915
Molecular FormulaC20H30O9
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Namemethyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)CC1OCC2(CCOC(C)=O)OC(C)(C)OC2C1OC(C)=O
InChIInChI=1S/C20H30O9/c1-12(10-16(23)24-6)9-15-17(27-14(3)22)18-20(11-26-15,7-8-25-13(2)21)29-19(4,5)28-18/h10,15,17-18H,7-9,11H2,1-6H3/b12-10+
InChIKeyPLTAJOBATZYEIN-ZRDIBKRKSA-N
XLogP1.67
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

Astrogorgin
CID 44566631
[(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 11670855
[(1R,2E,4R,11S,12S)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163045998
[(1R,2Z,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163045999
[(1R,2E,4R,11R,12R)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163046000
[(1S,2R,4R,5Z,7E,11R,12S)-2,12-bis(methoxymethoxy)-2,8,12-trimethyl-5-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-dien-4-yl] acetate
CID 16125725
ethyl (1S,2R,4E,7E,11R,12S)-2,12-bis(methoxymethoxy)-2,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-4,7-diene-5-carboxylate
CID 16126582
[(1S,2R,4R,5Z,7E,11R,12S)-4-acetyloxy-2,12-bis(methoxymethoxy)-2,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-5,7-dien-5-yl]methyl acetate
CID 16126586
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
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
[(3'aS,5R,6'R,7'R,7'aS)-7'-acetyloxy-4-ethenyl-2',2'-dimethylspiro[2H-furan-5,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-6'-yl]methyl acetate
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ethyl (2E)-2-[(4R)-4-[3-(2-hexyl-1,3-dioxolan-2-yl)propyl]-2,2-dimethyl-1,3-dioxan-5-ylidene]acetate
CID 134971658

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate (CID 5363915) is methyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate is COC(=O)/C=C(\C)CC1OCC2(CCOC(C)=O)OC(C)(C)OC2C1OC(C)=O.
What is the InChIKey of methyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate?
The InChIKey is PLTAJOBATZYEIN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H30O9/c1-12(10-16(23)24-6)9-15-17(27-14(3)22)18-20(11-26-15,7-8-25-13(2)21)29-19(4,5)28-18/h10,15,17-18H,7-9,11H2,1-6H3/b12-10+.
What are the key properties of methyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate?
methyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate has a molecular weight of 414.45 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[7-acetyloxy-3a-(2-acetyloxyethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 5363915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).