(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

C14H18O6 — CID 177456145

IUPAC(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
SMILESO=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H]2OC(=O)[C@H]3CC[C@@H]23)[C@@H]2CC[C@H]12
InChIInChI=1S/C14H18O6/c15-9(11-5-1-3-7(5)13(17)19-11)10(16)12-6-2-4-8(6)14(18)20-12/h5-12,15-16H,1-4H2/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyMMFGTOOCPWVROQ-VGEDYCIUSA-N
MW282.29 g/mol
LogP-0.39
Rot. Bonds3

About (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

(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 (PubChem CID 177456145) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177456145
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name(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
SMILESO=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H]2OC(=O)[C@H]3CC[C@@H]23)[C@@H]2CC[C@H]12
InChIInChI=1S/C14H18O6/c15-9(11-5-1-3-7(5)13(17)19-11)10(16)12-6-2-4-8(6)14(18)20-12/h5-12,15-16H,1-4H2/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyMMFGTOOCPWVROQ-VGEDYCIUSA-N
XLogP-0.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H]2OC(=O)[C@H]3CC[C@@H]23)[C@@H]2CC[C@H]12.
What is the InChIKey of (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?
The InChIKey is MMFGTOOCPWVROQ-VGEDYCIUSA-N. The full InChI is InChI=1S/C14H18O6/c15-9(11-5-1-3-7(5)13(17)19-11)10(16)12-6-2-4-8(6)14(18)20-12/h5-12,15-16H,1-4H2/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 282.29 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 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-dihydroxy-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 177456145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).