[(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate

C18H30O5 — CID 10853589

IUPAC[(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C/COC(=O)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H](CC=O)[C@@H]1C
InChIInChI=1S/C18H30O5/c1-12(9-11-21-16(20)17(3,4)5)15-13(2)14(8-10-19)22-18(6,7)23-15/h9-10,13-15H,8,11H2,1-7H3/b12-9-/t13-,14-,15-/m0/s1
InChIKeyISKWSNXDTCRJHS-LLPKPMBTSA-N
MW326.43 g/mol
LogP3.27
Rot. Bonds5

About [(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate

[(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate (PubChem CID 10853589) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is [(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
PubChem CID10853589
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name[(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C/COC(=O)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H](CC=O)[C@@H]1C
InChIInChI=1S/C18H30O5/c1-12(9-11-21-16(20)17(3,4)5)15-13(2)14(8-10-19)22-18(6,7)23-15/h9-10,13-15H,8,11H2,1-7H3/b12-9-/t13-,14-,15-/m0/s1
InChIKeyISKWSNXDTCRJHS-LLPKPMBTSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal
CID 24813663
Helicascolide F
CID 170990520
[(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate
CID 11405002
[(E,4R,5R)-1-ethoxycarbonyloxy-3,5-dimethyl-6-oxooct-2-en-4-yl] 2,2-dimethylpropanoate
CID 11559221
(4R,5S,6R)-4-(methoxymethoxy)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one
CID 12180261
(2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal
CID 15280454
ethyl (2E,4E,6S)-6-[(4S,5R,6R)-2,2,5-trimethyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]hepta-2,4-dienoate
CID 24885703
(2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal
CID 71514168
[(2R,3S,6R,8S,10S)-2-[(2S)-butan-2-yl]-3-methyl-8-(2-oxoethyl)-1,7-dioxaspiro[5.5]undec-4-en-10-yl] 2,2-dimethylpropanoate
CID 102359447
(2R)-2-[(4R,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal
CID 121003740

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate (CID 10853589) is [(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate is C/C(=C/COC(=O)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H](CC=O)[C@@H]1C.
What is the InChIKey of [(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is ISKWSNXDTCRJHS-LLPKPMBTSA-N. The full InChI is InChI=1S/C18H30O5/c1-12(9-11-21-16(20)17(3,4)5)15-13(2)14(8-10-19)22-18(6,7)23-15/h9-10,13-15H,8,11H2,1-7H3/b12-9-/t13-,14-,15-/m0/s1.
What are the key properties of [(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate?
[(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 326.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10853589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).