[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate

C17H24O5 — CID 10935740

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate
SMILESCCCCO[C@@H]1CC=CC=C1C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C17H24O5/c1-4-5-10-20-13-9-7-6-8-12(13)15(18)22-14-16(19)21-11-17(14,2)3/h6-8,13-14H,4-5,9-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyGPWTUHBKVYILJI-KGLIPLIRSA-N
MW308.37 g/mol
LogP2.55
Rot. Bonds6

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 10935740) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate
PubChem CID10935740
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate
SMILESCCCCO[C@@H]1CC=CC=C1C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C17H24O5/c1-4-5-10-20-13-9-7-6-8-12(13)15(18)22-14-16(19)21-11-17(14,2)3/h6-8,13-14H,4-5,9-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyGPWTUHBKVYILJI-KGLIPLIRSA-N
XLogP2.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate with MolForge

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Related Compounds

Qinlactone A
CID 156581956
Qinlactone B
CID 156581957
Rac-methyl 5-(2-methoxy-2-oxoethoxy)cyclohexa-1,3-diene-1-carboxylate
CID 132281639
Dimethyl 8-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134924432
Dimethyl 9-tert-butyl-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-3,4-dicarboxylate
CID 134925505
[10-[4-Acetyloxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl] 2-methylprop-2-enoate
CID 162885781
Tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
CID 545676
Methyl 9-tert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10852161
1,3-Cyclohexadiene-1-carboxylic acid, 5-(acetyloxy)-6-methoxy-, methyl ester, trans-
CID 22213049
1,3-Cyclohexadiene-1-carboxylic acid, 5-(acetyloxy)-6-methoxy-, 1,1-dimethylethyl ester, trans-
CID 91692966
(2E,5S,9S,11Z,13R,14S)-20-ethoxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17-tetraene-10,16-dione
CID 89721702
[(E)-3-[(2R,3R,7S,7aS)-3-acetyloxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl]prop-2-enyl] acetate
CID 118146615

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate (CID 10935740) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate is CCCCO[C@@H]1CC=CC=C1C(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is GPWTUHBKVYILJI-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-5-10-20-13-9-7-6-8-12(13)15(18)22-14-16(19)21-11-17(14,2)3/h6-8,13-14H,4-5,9-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 10935740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).