methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate

C15H26O4S — CID 57082215

IUPACmethyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate
SMILESCOC(=O)CCCCSCC1C2CCC(O2)C1CCO
InChIInChI=1S/C15H26O4S/c1-18-15(17)4-2-3-9-20-10-12-11(7-8-16)13-5-6-14(12)19-13/h11-14,16H,2-10H2,1H3
InChIKeyYEAXZLVKKSMOKL-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.24
Rot. Bonds9

About methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate

methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate (PubChem CID 57082215) has the molecular formula C15H26O4S and a molecular weight of 302.44 g/mol. Its IUPAC name is methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate
PubChem CID57082215
Molecular FormulaC15H26O4S
Molecular Weight302.44 g/mol
Exact Mass302.16
IUPAC Namemethyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate
SMILESCOC(=O)CCCCSCC1C2CCC(O2)C1CCO
InChIInChI=1S/C15H26O4S/c1-18-15(17)4-2-3-9-20-10-12-11(7-8-16)13-5-6-14(12)19-13/h11-14,16H,2-10H2,1H3
InChIKeyYEAXZLVKKSMOKL-UHFFFAOYSA-N
XLogP2.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-N-methyl-5-[[(1S,2S,3R,4R)-3-(pent-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanamide
CID 54164656
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
2-[4-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butylsulfanyl]-N-hydroxy-N-methylacetamide
CID 54368739
5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide
CID 57300998
5-[[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxy-N-methylpentanamide
CID 54044938
methyl 4-(3-hydroxypropylsulfanyl)butanoate
CID 64981507
(Z)-7-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 67903612
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 11-(2-aminoethylsulfanyl)undecanoate
CID 102429675

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate?
The IUPAC name of methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate (CID 57082215) is methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate.
What is the SMILES notation for methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate?
The canonical SMILES for methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate is COC(=O)CCCCSCC1C2CCC(O2)C1CCO.
What is the InChIKey of methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate?
The InChIKey is YEAXZLVKKSMOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4S/c1-18-15(17)4-2-3-9-20-10-12-11(7-8-16)13-5-6-14(12)19-13/h11-14,16H,2-10H2,1H3.
What are the key properties of methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate?
methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate has a molecular weight of 302.44 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoate is sourced from PubChem (CID 57082215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).