methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate

C17H26O8 — CID 54465472

IUPACmethyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate
SMILESCOC(=O)CC1C(OC(C)=O)CC(OC2CCCCO2)C1C(=O)OC
InChIInChI=1S/C17H26O8/c1-10(18)24-12-9-13(25-15-6-4-5-7-23-15)16(17(20)22-3)11(12)8-14(19)21-2/h11-13,15-16H,4-9H2,1-3H3
InChIKeyXENDLCOBCFYPHK-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.20
Rot. Bonds6

About methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate

methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate (PubChem CID 54465472) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate
PubChem CID54465472
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Namemethyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate
SMILESCOC(=O)CC1C(OC(C)=O)CC(OC2CCCCO2)C1C(=O)OC
InChIInChI=1S/C17H26O8/c1-10(18)24-12-9-13(25-15-6-4-5-7-23-15)16(17(20)22-3)11(12)8-14(19)21-2/h11-13,15-16H,4-9H2,1-3H3
InChIKeyXENDLCOBCFYPHK-UHFFFAOYSA-N
XLogP1.20
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate (CID 54465472) is methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate is COC(=O)CC1C(OC(C)=O)CC(OC2CCCCO2)C1C(=O)OC.
What is the InChIKey of methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate?
The InChIKey is XENDLCOBCFYPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O8/c1-10(18)24-12-9-13(25-15-6-4-5-7-23-15)16(17(20)22-3)11(12)8-14(19)21-2/h11-13,15-16H,4-9H2,1-3H3.
What are the key properties of methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate?
methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(oxan-2-yloxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 54465472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).