[(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate

C12H16O5 — CID 170988637

IUPAC[(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate
SMILESCOc1cc([C@@H](C)CCOC(C)=O)oc(=O)c1
InChIInChI=1S/C12H16O5/c1-8(4-5-16-9(2)13)11-6-10(15-3)7-12(14)17-11/h6-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyCGSAJEXSZWOKRW-QMMMGPOBSA-N
MW240.25 g/mol
LogP1.71
Rot. Bonds5

About [(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate

[(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate (PubChem CID 170988637) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate.

Molecular Properties

Compound Name[(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate
PubChem CID170988637
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate
SMILESCOc1cc([C@@H](C)CCOC(C)=O)oc(=O)c1
InChIInChI=1S/C12H16O5/c1-8(4-5-16-9(2)13)11-6-10(15-3)7-12(14)17-11/h6-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyCGSAJEXSZWOKRW-QMMMGPOBSA-N
XLogP1.71
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate?
The IUPAC name of [(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate (CID 170988637) is [(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate.
What is the SMILES notation for [(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate?
The canonical SMILES for [(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate is COc1cc([C@@H](C)CCOC(C)=O)oc(=O)c1.
What is the InChIKey of [(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate?
The InChIKey is CGSAJEXSZWOKRW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16O5/c1-8(4-5-16-9(2)13)11-6-10(15-3)7-12(14)17-11/h6-8H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of [(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate?
[(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate has a molecular weight of 240.25 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-methoxy-6-oxopyran-2-yl)butyl] acetate is sourced from PubChem (CID 170988637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).