[(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate

C19H26O5 — CID 54309957

IUPAC[(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate
SMILESCCC(=O)O[C@]1(C2C(=O)COC2=O)C=C(CC(C)C)C=CC1(C)C
InChIInChI=1S/C19H26O5/c1-6-15(21)24-19(16-14(20)11-23-17(16)22)10-13(9-12(2)3)7-8-18(19,4)5/h7-8,10,12,16H,6,9,11H2,1-5H3/t16?,19-/m0/s1
InChIKeySKEDJEQWOOIOJP-CVMIBEPCSA-N
MW334.41 g/mol
LogP2.99
Rot. Bonds5

About [(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate

[(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate (PubChem CID 54309957) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate.

Molecular Properties

Compound Name[(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate
PubChem CID54309957
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate
SMILESCCC(=O)O[C@]1(C2C(=O)COC2=O)C=C(CC(C)C)C=CC1(C)C
InChIInChI=1S/C19H26O5/c1-6-15(21)24-19(16-14(20)11-23-17(16)22)10-13(9-12(2)3)7-8-18(19,4)5/h7-8,10,12,16H,6,9,11H2,1-5H3/t16?,19-/m0/s1
InChIKeySKEDJEQWOOIOJP-CVMIBEPCSA-N
XLogP2.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Spirohexenolide B
CID 44557442
[(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate
CID 127045983
[(5S,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate
CID 127046195
Dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134924432
(5S,7S,10R,11E,13E,17Z)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
CID 139091358
(5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
CID 172013791
(1E,11E,13E,17Z)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
CID 49781786
[(1R)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate
CID 54309958
7,8,10,12-Tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
CID 75068926
(1E)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
CID 91141127
(1Z,5S,7S,10R)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
CID 123322780
(1Z)-7,8,10,12-tetramethyl-4,20-dioxatetracyclo[16.2.2.12,5.05,10]tricosa-1,8,11,13,17,21-hexaene-3,23-dione
CID 123799093

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate?
The IUPAC name of [(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate (CID 54309957) is [(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate.
What is the SMILES notation for [(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate?
The canonical SMILES for [(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate is CCC(=O)O[C@]1(C2C(=O)COC2=O)C=C(CC(C)C)C=CC1(C)C.
What is the InChIKey of [(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate?
The InChIKey is SKEDJEQWOOIOJP-CVMIBEPCSA-N. The full InChI is InChI=1S/C19H26O5/c1-6-15(21)24-19(16-14(20)11-23-17(16)22)10-13(9-12(2)3)7-8-18(19,4)5/h7-8,10,12,16H,6,9,11H2,1-5H3/t16?,19-/m0/s1.
What are the key properties of [(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate?
[(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate has a molecular weight of 334.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-dioxooxolan-3-yl)-6,6-dimethyl-3-(2-methylpropyl)cyclohexa-2,4-dien-1-yl] propanoate is sourced from PubChem (CID 54309957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).