[(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C17H24O7 — CID 101171172

IUPAC[(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C[C@H](CC(C)=O)OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C17H24O7/c1-10(18)8-11(9-12(19)22-5)23-14(21)17-7-6-16(4,13(20)24-17)15(17,2)3/h11H,6-9H2,1-5H3/t11-,16-,17+/m0/s1
InChIKeyVLDHZIMWCOJFHC-MZPVMMEZSA-N
MW340.37 g/mol
LogP1.56
Rot. Bonds6

About [(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 101171172) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is [(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID101171172
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name[(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C[C@H](CC(C)=O)OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C17H24O7/c1-10(18)8-11(9-12(19)22-5)23-14(21)17-7-6-16(4,13(20)24-17)15(17,2)3/h11H,6-9H2,1-5H3/t11-,16-,17+/m0/s1
InChIKeyVLDHZIMWCOJFHC-MZPVMMEZSA-N
XLogP1.56
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

Cyclohexyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 6473162
Methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 558180
4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptanecarboxylic acid
CID 3787128
[(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 139039540
Fluoroester
CID 139104530
7,7-Dimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carboxylic acid, 1-ethoxycarbonylmethyl-2,2,2-trifluoromethyl-ethyl ester
CID 573048
(1,1,1-Trifluoro-4-methylpentan-2-yl) 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 58766567
4,4-Difluoropentyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 66596991
(2-Fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118048074
(2,2-Difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118048075
2,3,3-Trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118952315
[(1R,2R,4S)-4-ethoxycarbonyl-2,3,3-trimethylcyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10523831

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 101171172) is [(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C[C@H](CC(C)=O)OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of [(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is VLDHZIMWCOJFHC-MZPVMMEZSA-N. The full InChI is InChI=1S/C17H24O7/c1-10(18)8-11(9-12(19)22-5)23-14(21)17-7-6-16(4,13(20)24-17)15(17,2)3/h11H,6-9H2,1-5H3/t11-,16-,17+/m0/s1.
What are the key properties of [(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 340.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 101171172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).