(1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one

C18H26O6 — CID 101237643

IUPAC(1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCCO[C@@H]([C@H](OCC)[C@@H]1OC(=O)[C@H]2CC[C@@H]12)[C@@H]1OC(=O)[C@H]2CC[C@@H]12
InChIInChI=1S/C18H26O6/c1-3-21-15(13-9-5-7-11(9)17(19)23-13)16(22-4-2)14-10-6-8-12(10)18(20)24-14/h9-16H,3-8H2,1-2H3/t9-,10-,11+,12+,13-,14-,15-,16-/m1/s1
InChIKeyWKERXLKDXYRDOD-CNNNLJIRSA-N
MW338.40 g/mol
LogP1.70
Rot. Bonds7

About (1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one

(1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 101237643) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is (1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID101237643
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name(1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCCO[C@@H]([C@H](OCC)[C@@H]1OC(=O)[C@H]2CC[C@@H]12)[C@@H]1OC(=O)[C@H]2CC[C@@H]12
InChIInChI=1S/C18H26O6/c1-3-21-15(13-9-5-7-11(9)17(19)23-13)16(22-4-2)14-10-6-8-12(10)18(20)24-14/h9-16H,3-8H2,1-2H3/t9-,10-,11+,12+,13-,14-,15-,16-/m1/s1
InChIKeyWKERXLKDXYRDOD-CNNNLJIRSA-N
XLogP1.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,4S,5S)-4-[(1S,2S)-1,2-dihydroxy-2-[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 135033247
5-{1-[(3-Methyl-pentyl)oxy]propyl}tetrahydro-[3,3'-bifuran]-2,2'(3h,3'h)-dione
CID 154926309
(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 10862847
(1S,4R,5R)-4-[(4R,5R)-2,2-dimethyl-5-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,3-dioxolan-4-yl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 101237644
(1R,4S,5S)-4-[(1R,2R)-2-[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 11091225
(1S,2R,4R,5R)-4-[(R)-ethoxy-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl]-2-methyl-3,6-dioxabicyclo[3.2.1]octan-7-one
CID 11120457
(1R,4S,5S)-4-[(1S,2S)-1,2-dihydroxy-2-[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 11129744
(1R,4S,5S)-5-methyl-4-[(1R,2R)-2-[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 11733145
(1S,4R,5R)-4-[(1R,2R)-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]-1,2-di(propan-2-yloxy)ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 100952440
(1R,4S,5S)-4-[(1R,2R)-1,2-dihydroxy-2-[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 101029126
(1S,4R,5R)-4-[(1R,2R)-1,2-dihydroxy-2-[(1S,2R,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 101237645
(1S,4R,5R)-4-[(1R,2R)-1,2-dihydroxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 177456145

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one (CID 101237643) is (1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one is CCO[C@@H]([C@H](OCC)[C@@H]1OC(=O)[C@H]2CC[C@@H]12)[C@@H]1OC(=O)[C@H]2CC[C@@H]12.
What is the InChIKey of (1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is WKERXLKDXYRDOD-CNNNLJIRSA-N. The full InChI is InChI=1S/C18H26O6/c1-3-21-15(13-9-5-7-11(9)17(19)23-13)16(22-4-2)14-10-6-8-12(10)18(20)24-14/h9-16H,3-8H2,1-2H3/t9-,10-,11+,12+,13-,14-,15-,16-/m1/s1.
What are the key properties of (1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
(1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 338.40 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-[(1R,2R)-1,2-diethoxy-2-[(1R,2R,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]ethyl]-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 101237643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).