(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

C16H22O6 — CID 11120457

IUPAC(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
SMILESCCO[C@H]([C@@H]1OC(=O)[C@H]2CC[C@@H]12)[C@@H]1O[C@H](C)[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C16H22O6/c1-3-19-14(12-8-4-5-9(8)15(17)22-12)13-11-6-10(7(2)20-13)16(18)21-11/h7-14H,3-6H2,1-2H3/t7-,8-,9+,10+,11-,12-,13-,14-/m1/s1
InChIKeyLHXXIKVMMASDTI-AZLQIUJGSA-N
MW310.35 g/mol
LogP1.06
Rot. Bonds4

About (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

(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 (PubChem CID 11120457) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11120457
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(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
SMILESCCO[C@H]([C@@H]1OC(=O)[C@H]2CC[C@@H]12)[C@@H]1O[C@H](C)[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C16H22O6/c1-3-19-14(12-8-4-5-9(8)15(17)22-12)13-11-6-10(7(2)20-13)16(18)21-11/h7-14H,3-6H2,1-2H3/t7-,8-,9+,10+,11-,12-,13-,14-/m1/s1
InChIKeyLHXXIKVMMASDTI-AZLQIUJGSA-N
XLogP1.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCO[C@H]([C@@H]1OC(=O)[C@H]2CC[C@@H]12)[C@@H]1O[C@H](C)[C@@H]2C[C@H]1OC2=O.
What is the InChIKey of (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?
The InChIKey is LHXXIKVMMASDTI-AZLQIUJGSA-N. The full InChI is InChI=1S/C16H22O6/c1-3-19-14(12-8-4-5-9(8)15(17)22-12)13-11-6-10(7(2)20-13)16(18)21-11/h7-14H,3-6H2,1-2H3/t7-,8-,9+,10+,11-,12-,13-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 310.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11120457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).