ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate

C16H26O5S — CID 123811001

IUPACethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSC1C(C)CCCCC2OC(=O)C1C2O
InChIInChI=1S/C16H26O5S/c1-3-20-12(17)8-9-22-15-10(2)6-4-5-7-11-14(18)13(15)16(19)21-11/h10-11,13-15,18H,3-9H2,1-2H3
InChIKeyBRHOKFZIGKDLHA-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.15
Rot. Bonds5

About ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate

ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate (PubChem CID 123811001) has the molecular formula C16H26O5S and a molecular weight of 330.45 g/mol. Its IUPAC name is ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate
PubChem CID123811001
Molecular FormulaC16H26O5S
Molecular Weight330.45 g/mol
Exact Mass330.15
IUPAC Nameethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSC1C(C)CCCCC2OC(=O)C1C2O
InChIInChI=1S/C16H26O5S/c1-3-20-12(17)8-9-22-15-10(2)6-4-5-7-11-14(18)13(15)16(19)21-11/h10-11,13-15,18H,3-9H2,1-2H3
InChIKeyBRHOKFZIGKDLHA-UHFFFAOYSA-N
XLogP2.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate with MolForge

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Related Compounds

S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate
CID 11210613
methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
CID 23253356

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate (CID 123811001) is ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate is CCOC(=O)CCSC1C(C)CCCCC2OC(=O)C1C2O.
What is the InChIKey of ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate?
The InChIKey is BRHOKFZIGKDLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5S/c1-3-20-12(17)8-9-22-15-10(2)6-4-5-7-11-14(18)13(15)16(19)21-11/h10-11,13-15,18H,3-9H2,1-2H3.
What are the key properties of ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate?
ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate has a molecular weight of 330.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 123811001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).