[4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate

C13H18O6 — CID 19755850

IUPAC[4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)OC1CC2OC(=O)CC2C1CC1OCCO1
InChIInChI=1S/C13H18O6/c1-7(14)18-10-6-11-8(4-12(15)19-11)9(10)5-13-16-2-3-17-13/h8-11,13H,2-6H2,1H3
InChIKeyIZSMPAVLHAXPMW-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.63
Rot. Bonds3

About [4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate

[4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (PubChem CID 19755850) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
PubChem CID19755850
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)OC1CC2OC(=O)CC2C1CC1OCCO1
InChIInChI=1S/C13H18O6/c1-7(14)18-10-6-11-8(4-12(15)19-11)9(10)5-13-16-2-3-17-13/h8-11,13H,2-6H2,1H3
InChIKeyIZSMPAVLHAXPMW-UHFFFAOYSA-N
XLogP0.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The IUPAC name of [4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (CID 19755850) is [4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.
What is the SMILES notation for [4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The canonical SMILES for [4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is CC(=O)OC1CC2OC(=O)CC2C1CC1OCCO1.
What is the InChIKey of [4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The InChIKey is IZSMPAVLHAXPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-7(14)18-10-6-11-8(4-12(15)19-11)9(10)5-13-16-2-3-17-13/h8-11,13H,2-6H2,1H3.
What are the key properties of [4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
[4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate has a molecular weight of 270.28 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxolan-2-ylmethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is sourced from PubChem (CID 19755850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).