methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate

C11H14O7 — CID 71049463

IUPACmethyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate
SMILESCOC(=O)C1OC=CC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H14O7/c1-6(12)17-8-4-5-16-10(11(14)15-3)9(8)18-7(2)13/h4-5,8-10H,1-3H3/t8?,9-,10?/m0/s1
InChIKeyQYYMNOQXLQYOFN-KYHHOPLUSA-N
MW258.23 g/mol
LogP-0.06
Rot. Bonds3

About methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate

methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate (PubChem CID 71049463) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate
PubChem CID71049463
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Namemethyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate
SMILESCOC(=O)C1OC=CC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H14O7/c1-6(12)17-8-4-5-16-10(11(14)15-3)9(8)18-7(2)13/h4-5,8-10H,1-3H3/t8?,9-,10?/m0/s1
InChIKeyQYYMNOQXLQYOFN-KYHHOPLUSA-N
XLogP-0.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.06
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)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate (CID 71049463) is methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate is COC(=O)C1OC=CC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate?
The InChIKey is QYYMNOQXLQYOFN-KYHHOPLUSA-N. The full InChI is InChI=1S/C11H14O7/c1-6(12)17-8-4-5-16-10(11(14)15-3)9(8)18-7(2)13/h4-5,8-10H,1-3H3/t8?,9-,10?/m0/s1.
What are the key properties of methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate?
methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate has a molecular weight of 258.23 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 71049463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).