(3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one

C14H22O5 — CID 170988729

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

About (3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one

(3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one (PubChem CID 170988729) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one
PubChem CID170988729
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one
SMILESCC(=O)[C@@H]1CO[C@H](OC[C@H]2[C@H](C)OC(=O)[C@@H]2C)[C@@H]1C
InChIInChI=1S/C14H22O5/c1-7-12(10(4)19-13(7)16)6-18-14-8(2)11(5-17-14)9(3)15/h7-8,10-12,14H,5-6H2,1-4H3/t7-,8-,10+,11-,12-,14-/m1/s1
InChIKeyQBYSXXFQLGDNCX-TWVADKLASA-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 (3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one with MolForge

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Related Compounds

[(2R,3S,4S)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
CID 9992569
(-)-Botryodiplodin Dimer
CID 23583009
Botryodiplodin acetate
CID 76333595
Botryosphaerilactone B
CID 44605080
Botryosphaerilactone C
CID 102161308
Botryosphaerilactone A
CID 102161309
[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
CID 10060954
(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
[(2R,3S,4S)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate
CID 11776500
[(2R,3S,4R)-4-acetyl-3-methyl-5-oxooxolan-2-yl] acetate
CID 11820093
[(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate
CID 15291607

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one?
The IUPAC name of (3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one (CID 170988729) is (3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one?
The canonical SMILES for (3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one is CC(=O)[C@@H]1CO[C@H](OC[C@H]2[C@H](C)OC(=O)[C@@H]2C)[C@@H]1C.
What is the InChIKey of (3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one?
The InChIKey is QBYSXXFQLGDNCX-TWVADKLASA-N. The full InChI is InChI=1S/C14H22O5/c1-7-12(10(4)19-13(7)16)6-18-14-8(2)11(5-17-14)9(3)15/h7-8,10-12,14H,5-6H2,1-4H3/t7-,8-,10+,11-,12-,14-/m1/s1.
What are the key properties of (3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one?
(3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one 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 (3R,4S,5S)-4-[[(2S,3R,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one is sourced from PubChem (CID 170988729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).