1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone

C14H22O5 — CID 23583009

IUPAC1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone
SMILESCC(=O)[C@@H]1CO[C@@H](O[C@@H]2OC[C@@H](C(C)=O)[C@H]2C)[C@@H]1C
InChIInChI=1S/C14H22O5/c1-7-11(9(3)15)5-17-13(7)19-14-8(2)12(6-18-14)10(4)16/h7-8,11-14H,5-6H2,1-4H3/t7-,8-,11-,12-,13+,14+/m1/s1
InChIKeyLOKALHOVFCLNSO-IZIREBJPSA-N
MW270.32 g/mol
LogP1.40
Rot. Bonds4

About 1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone

1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone (PubChem CID 23583009) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone
PubChem CID23583009
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone
SMILESCC(=O)[C@@H]1CO[C@@H](O[C@@H]2OC[C@@H](C(C)=O)[C@H]2C)[C@@H]1C
InChIInChI=1S/C14H22O5/c1-7-11(9(3)15)5-17-13(7)19-14-8(2)12(6-18-14)10(4)16/h7-8,11-14H,5-6H2,1-4H3/t7-,8-,11-,12-,13+,14+/m1/s1
InChIKeyLOKALHOVFCLNSO-IZIREBJPSA-N
XLogP1.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone with MolForge

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Related Compounds

(3S,4S,5R)-3-Acetyl-5-(acetyloxy)dihydro-3,4-dimethyl-2(3H)-furanone
CID 100162
4-Acetyl-3,4-dimethyl-5-oxooxolan-2-yl acetate
CID 3819935
[(2R,3S,4S)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
CID 9992569
Botryodiplodin acetate
CID 76333595
Botryosphaerilactone B
CID 44605080
[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
CID 10060954
[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate
CID 15558233
Methyl botryodiplodin
CID 121494100
Botryosphaerilactone D
CID 170988728
Botryosphaerilactone E
CID 170988729
(3R,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
CID 6712083
(3S,4S,5R)-3-acetyl-5-ethoxy-3,4-dimethyloxolan-2-one
CID 11138102

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone?
The IUPAC name of 1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone (CID 23583009) is 1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone is CC(=O)[C@@H]1CO[C@@H](O[C@@H]2OC[C@@H](C(C)=O)[C@H]2C)[C@@H]1C.
What is the InChIKey of 1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone?
The InChIKey is LOKALHOVFCLNSO-IZIREBJPSA-N. The full InChI is InChI=1S/C14H22O5/c1-7-11(9(3)15)5-17-13(7)19-14-8(2)12(6-18-14)10(4)16/h7-8,11-14H,5-6H2,1-4H3/t7-,8-,11-,12-,13+,14+/m1/s1.
What are the key properties of 1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone?
1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone has a molecular weight of 270.32 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5S)-5-[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxy-4-methyloxolan-3-yl]ethanone is sourced from PubChem (CID 23583009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).