ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate

C15H22O6 — CID 95792225

IUPACethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate
SMILESCCCC[C@@H](CC(=O)OCC)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C15H22O6/c1-3-5-6-10(7-13(18)20-4-2)15-14(19)12(17)8-11(9-16)21-15/h8,10,16,19H,3-7,9H2,1-2H3/t10-/m0/s1
InChIKeyFAUIRPXLEJCMSR-JTQLQIEISA-N
MW298.34 g/mol
LogP2.06
Rot. Bonds8

About ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate

ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate (PubChem CID 95792225) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate
PubChem CID95792225
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Nameethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate
SMILESCCCC[C@@H](CC(=O)OCC)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C15H22O6/c1-3-5-6-10(7-13(18)20-4-2)15-14(19)12(17)8-11(9-16)21-15/h8,10,16,19H,3-7,9H2,1-2H3/t10-/m0/s1
InChIKeyFAUIRPXLEJCMSR-JTQLQIEISA-N
XLogP2.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-oxopyran-2-yl]heptanoate
CID 166441766
Aspergispone F
CID 170988643
Aspergispone E
CID 170988650
Ethyl 2-hydroxy-2-(6-methylcyclohexen-1-yl)acetate
CID 14387212
methyl 3-cyclohexyl-3-(3-hydroxy-6-(methoxymethyl)-4-oxo-4H-pyran-2-yl)propanoate
CID 71700730
ethyl 3-(3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl)-4-methylpentanoate
CID 71753420
ethyl 3-(3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl)heptanoate
CID 71753459
ethyl 3-cyclohexyl-3-(3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl)propanoate
CID 71753475
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate
CID 95792158
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-4-methylpentanoate
CID 95792161
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate
CID 95792227
ethyl (3R)-3-cyclohexyl-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95792248

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate?
The IUPAC name of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate (CID 95792225) is ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate.
What is the SMILES notation for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate?
The canonical SMILES for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate is CCCC[C@@H](CC(=O)OCC)c1oc(CO)cc(=O)c1O.
What is the InChIKey of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate?
The InChIKey is FAUIRPXLEJCMSR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22O6/c1-3-5-6-10(7-13(18)20-4-2)15-14(19)12(17)8-11(9-16)21-15/h8,10,16,19H,3-7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate?
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate has a molecular weight of 298.34 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate is sourced from PubChem (CID 95792225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).