[(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate

C28H46O6 — CID 11113574

IUPAC[(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate
SMILESCC(C)=CC[C@@H]1OC(C)(C)O[C@]1(C)[C@H]1CC(=O)[C@H](C)[C@@H](CC/C(C)=C/COC(=O)C(C)(C)C)O1
InChIInChI=1S/C28H46O6/c1-18(2)11-14-23-28(10,34-27(8,9)33-23)24-17-21(29)20(4)22(32-24)13-12-19(3)15-16-31-25(30)26(5,6)7/h11,15,20,22-24H,12-14,16-17H2,1-10H3/b19-15+/t20-,22+,23-,24+,28-/m0/s1
InChIKeyNQWROSWZZCRVSU-BMXSRVMZSA-N
MW478.67 g/mol
LogP5.93
Rot. Bonds8

About [(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate

[(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate (PubChem CID 11113574) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is [(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate
PubChem CID11113574
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name[(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate
SMILESCC(C)=CC[C@@H]1OC(C)(C)O[C@]1(C)[C@H]1CC(=O)[C@H](C)[C@@H](CC/C(C)=C/COC(=O)C(C)(C)C)O1
InChIInChI=1S/C28H46O6/c1-18(2)11-14-23-28(10,34-27(8,9)33-23)24-17-21(29)20(4)22(32-24)13-12-19(3)15-16-31-25(30)26(5,6)7/h11,15,20,22-24H,12-14,16-17H2,1-10H3/b19-15+/t20-,22+,23-,24+,28-/m0/s1
InChIKeyNQWROSWZZCRVSU-BMXSRVMZSA-N
XLogP5.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(9R,12S)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
CID 90870931
4-[7-Acetoxy-2,2-dimethyl-3a-(2-oxo-ethyl)-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-3-methyl-but-2-enoic acid, methyl ester
CID 5363821
(1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
CID 11167883
(1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
CID 11317960
[(2S,3R,6R)-2-[[(1R,2R,5R,6S,7S,8R,9R,11R,13R)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 58166260
(1R,3Z,7S,8S,10R,16S,18R)-16-methyl-8-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
CID 59027021
(3Z)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
CID 68712465
(3Z)-16-methyl-8-[2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
CID 68712466
16-methyl-8-[2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
CID 68712467
[(1R,2Z,4R,9R,10R,12R,13R)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
CID 68830982
(1S,4Z,7R,11S,17R,19S)-9,11-dimethyl-19-[(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]ethenyl]-13-methylidene-7-[(Z)-prop-1-enyl]-2,8,18-trioxabicyclo[15.2.1]icos-4-ene-3,15-dione
CID 89313910
[(1R,4R,9R,10R,12R,13R)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
CID 91067936

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate (CID 11113574) is [(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate is CC(C)=CC[C@@H]1OC(C)(C)O[C@]1(C)[C@H]1CC(=O)[C@H](C)[C@@H](CC/C(C)=C/COC(=O)C(C)(C)C)O1.
What is the InChIKey of [(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is NQWROSWZZCRVSU-BMXSRVMZSA-N. The full InChI is InChI=1S/C28H46O6/c1-18(2)11-14-23-28(10,34-27(8,9)33-23)24-17-21(29)20(4)22(32-24)13-12-19(3)15-16-31-25(30)26(5,6)7/h11,15,20,22-24H,12-14,16-17H2,1-10H3/b19-15+/t20-,22+,23-,24+,28-/m0/s1.
What are the key properties of [(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate?
[(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 478.67 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-5-[(2R,3R,6R)-3-methyl-4-oxo-6-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]oxan-2-yl]pent-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11113574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).