[(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate

C18H28O7 — CID 22796485

IUPAC[(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1CC(OC(C)=O)[C@@H](CC=O)[C@@H]1COC1CCCCO1
InChIInChI=1S/C18H28O7/c1-12(20)23-10-14-9-17(25-13(2)21)15(6-7-19)16(14)11-24-18-5-3-4-8-22-18/h7,14-18H,3-6,8-11H2,1-2H3/t14-,15+,16-,17?,18?/m1/s1
InChIKeyVTCBLJFCSMXMBD-VBWXLCSBSA-N
MW356.42 g/mol
LogP1.87
Rot. Bonds8

About [(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate

[(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate (PubChem CID 22796485) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate
PubChem CID22796485
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name[(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1CC(OC(C)=O)[C@@H](CC=O)[C@@H]1COC1CCCCO1
InChIInChI=1S/C18H28O7/c1-12(20)23-10-14-9-17(25-13(2)21)15(6-7-19)16(14)11-24-18-5-3-4-8-22-18/h7,14-18H,3-6,8-11H2,1-2H3/t14-,15+,16-,17?,18?/m1/s1
InChIKeyVTCBLJFCSMXMBD-VBWXLCSBSA-N
XLogP1.87
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
[3-acetyloxy-2-(2-hydroxyethyl)-1-(oxan-2-yloxymethyl)cyclopentyl]methyl acetate
CID 21449124
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(oxan-2-yloxy)thian-2-yl]methyl acetate
CID 46204507
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168951492
[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
CID 129224577
[(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate
CID 11394180
(4-acetyloxy-3-hydroxyoxan-2-yl)methyl acetate
CID 78001217
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
(E)-2-bromo-4-(oxan-2-yloxy)but-2-enoic acid
CID 87487170

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate?
The IUPAC name of [(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate (CID 22796485) is [(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate.
What is the SMILES notation for [(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate?
The canonical SMILES for [(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate is CC(=O)OC[C@H]1CC(OC(C)=O)[C@@H](CC=O)[C@@H]1COC1CCCCO1.
What is the InChIKey of [(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate?
The InChIKey is VTCBLJFCSMXMBD-VBWXLCSBSA-N. The full InChI is InChI=1S/C18H28O7/c1-12(20)23-10-14-9-17(25-13(2)21)15(6-7-19)16(14)11-24-18-5-3-4-8-22-18/h7,14-18H,3-6,8-11H2,1-2H3/t14-,15+,16-,17?,18?/m1/s1.
What are the key properties of [(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate?
[(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate has a molecular weight of 356.42 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-4-acetyloxy-2-(oxan-2-yloxymethyl)-3-(2-oxoethyl)cyclopentyl]methyl acetate is sourced from PubChem (CID 22796485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).