[(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C16H20O7 — CID 10947292

IUPAC[(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-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]1[C@H](O)[C@H]3CC(=O)[C@@H]1O3)OC2=O
InChIInChI=1S/C16H20O7/c1-14(2)15(3)4-5-16(14,23-12(15)19)13(20)22-11-9(18)8-6-7(17)10(11)21-8/h8-11,18H,4-6H2,1-3H3/t8-,9-,10+,11+,15+,16-/m1/s1
InChIKeyPYUTXUUCOHDBEF-GBDRKJOOSA-N
MW324.33 g/mol
LogP0.12
Rot. Bonds2

About [(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 10947292) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID10947292
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name[(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-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]1[C@H](O)[C@H]3CC(=O)[C@@H]1O3)OC2=O
InChIInChI=1S/C16H20O7/c1-14(2)15(3)4-5-16(14,23-12(15)19)13(20)22-11-9(18)8-6-7(17)10(11)21-8/h8-11,18H,4-6H2,1-3H3/t8-,9-,10+,11+,15+,16-/m1/s1
InChIKeyPYUTXUUCOHDBEF-GBDRKJOOSA-N
XLogP0.12
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-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

[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10876304
[(1R,5S,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10860548
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10903709
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
[(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 102061980
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 3787128
(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544486
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid
CID 15913578
(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 45108301
(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98048244

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 10947292) is [(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-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]1[C@H](O)[C@H]3CC(=O)[C@@H]1O3)OC2=O.
What is the InChIKey of [(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is PYUTXUUCOHDBEF-GBDRKJOOSA-N. The full InChI is InChI=1S/C16H20O7/c1-14(2)15(3)4-5-16(14,23-12(15)19)13(20)22-11-9(18)8-6-7(17)10(11)21-8/h8-11,18H,4-6H2,1-3H3/t8-,9-,10+,11+,15+,16-/m1/s1.
What are the key properties of [(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 10947292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).