(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

C16H22O6 — CID 135033247

IUPAC(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
SMILESC[C@]12CC[C@H]1C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H]1OC(=O)[C@@H]2CC[C@]12C
InChIInChI=1S/C16H22O6/c1-15-5-3-7(15)13(19)21-11(15)9(17)10(18)12-16(2)6-4-8(16)14(20)22-12/h7-12,17-18H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,15-,16-/m0/s1
InChIKeyRWYSUTQRCIHCBK-FYXPCQCYSA-N
MW310.35 g/mol
LogP0.39
Rot. Bonds3

About (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

(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 (PubChem CID 135033247) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135033247
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(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
SMILESC[C@]12CC[C@H]1C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H]1OC(=O)[C@@H]2CC[C@]12C
InChIInChI=1S/C16H22O6/c1-15-5-3-7(15)13(19)21-11(15)9(17)10(18)12-16(2)6-4-8(16)14(20)22-12/h7-12,17-18H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,15-,16-/m0/s1
InChIKeyRWYSUTQRCIHCBK-FYXPCQCYSA-N
XLogP0.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

4-(1-Hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 89150759
(1S,4R,5R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 10891381
(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)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 11781056
(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-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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]1C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H]1OC(=O)[C@@H]2CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is RWYSUTQRCIHCBK-FYXPCQCYSA-N. The full InChI is InChI=1S/C16H22O6/c1-15-5-3-7(15)13(19)21-11(15)9(17)10(18)12-16(2)6-4-8(16)14(20)22-12/h7-12,17-18H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,15-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 310.35 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 (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 is sourced from PubChem (CID 135033247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).