[(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C19H26O6 — CID 100995835

IUPAC[(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1C(=O)C[C@@]3(C)CC[C@]1(C)O3)OC2=O
InChIInChI=1S/C19H26O6/c1-15(2)17(4)7-9-19(15,24-13(17)21)14(22)23-12-11(20)10-16(3)6-8-18(12,5)25-16/h12H,6-10H2,1-5H3/t12-,16-,17+,18+,19-/m1/s1
InChIKeyRJCARAYHCZKRCV-RJMHMIJWSA-N
MW350.41 g/mol
LogP2.32
Rot. Bonds2

About [(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 100995835) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID100995835
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1C(=O)C[C@@]3(C)CC[C@]1(C)O3)OC2=O
InChIInChI=1S/C19H26O6/c1-15(2)17(4)7-9-19(15,24-13(17)21)14(22)23-12-11(20)10-16(3)6-8-18(12,5)25-16/h12H,6-10H2,1-5H3/t12-,16-,17+,18+,19-/m1/s1
InChIKeyRJCARAYHCZKRCV-RJMHMIJWSA-N
XLogP2.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Cyclohexyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 6473162
[(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
[(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
[(1S,2R,4S,5R)-4-ethoxycarbonyl-5-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10904631
[(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
{(1r,3s,4r)-2',6-Dioxo-2-oxaspiro[bicyclo[2.2.1]-heptane-7,1'-cyclohexan]-3-yl}methyl acetate
CID 133083997
[(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 139248137
3-([(4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]oxy)butyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 544272
4,7,7-Trimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carboxylic acid, 1-methyl-heptyl ester
CID 573038
seaborgium;3-[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypropyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 164177925
2-(4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 4861569

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 100995835) is [(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1C(=O)C[C@@]3(C)CC[C@]1(C)O3)OC2=O.
What is the InChIKey of [(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is RJCARAYHCZKRCV-RJMHMIJWSA-N. The full InChI is InChI=1S/C19H26O6/c1-15(2)17(4)7-9-19(15,24-13(17)21)14(22)23-12-11(20)10-16(3)6-8-18(12,5)25-16/h12H,6-10H2,1-5H3/t12-,16-,17+,18+,19-/m1/s1.
What are the key properties of [(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 350.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 100995835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).