methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate

C14H22O7 — CID 71665499

IUPACmethyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate
SMILESCOC(=O)C[C@H](C[C@@H](CCC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C14H22O7/c1-9(15)5-6-12(20-10(2)16)7-13(21-11(3)17)8-14(18)19-4/h12-13H,5-8H2,1-4H3/t12-,13+/m1/s1
InChIKeyKYLSESODRXQDAR-OLZOCXBDSA-N
MW302.32 g/mol
LogP1.17
Rot. Bonds9

About methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate

methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate (PubChem CID 71665499) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate.

Molecular Properties

Compound Namemethyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate
PubChem CID71665499
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Namemethyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate
SMILESCOC(=O)C[C@H](C[C@@H](CCC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C14H22O7/c1-9(15)5-6-12(20-10(2)16)7-13(21-11(3)17)8-14(18)19-4/h12-13H,5-8H2,1-4H3/t12-,13+/m1/s1
InChIKeyKYLSESODRXQDAR-OLZOCXBDSA-N
XLogP1.17
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (3S,5R)-3,5-diacetyloxy-8-oxononanoate?
The IUPAC name of methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate (CID 71665499) is methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate.
What is the SMILES notation for methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate?
The canonical SMILES for methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate is COC(=O)C[C@H](C[C@@H](CCC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate?
The InChIKey is KYLSESODRXQDAR-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22O7/c1-9(15)5-6-12(20-10(2)16)7-13(21-11(3)17)8-14(18)19-4/h12-13H,5-8H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate?
methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate has a molecular weight of 302.32 g/mol, XLogP of 1.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate is sourced from PubChem (CID 71665499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).