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

C16H26O5S — CID 123811001

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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