cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C17H22O5S — CID 139605032

IUPACcis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(Sc1ccccc1)C(O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C17H22O5S/c1-4-22-16(21)14(23-10-8-6-5-7-9-10)13(18)11-12(15(19)20)17(11,2)3/h5-9,11-14,18H,4H2,1-3H3,(H,19,20)/t11-,12+,13?,14?/m0/s1
InChIKeyIXKHAUJOJMCITP-MRFVTOPCSA-N
MW338.43 g/mol
LogP2.43
Rot. Bonds7

About cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 139605032) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID139605032
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Namecis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(Sc1ccccc1)C(O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C17H22O5S/c1-4-22-16(21)14(23-10-8-6-5-7-9-10)13(18)11-12(15(19)20)17(11,2)3/h5-9,11-14,18H,4H2,1-3H3,(H,19,20)/t11-,12+,13?,14?/m0/s1
InChIKeyIXKHAUJOJMCITP-MRFVTOPCSA-N
XLogP2.43
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
CID 15680353
tert-butyl (2R,3R)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 134918831
(1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 45029454
methyl (3S,4R)-3-hydroxy-2,2,6-trimethyl-4-phenylsulfanylheptanoate
CID 10543009
(2R,3S,4R)-4-methyl-5-oxo-4-phenylsulfanyl-2-tridecyloxolane-3-carboxylic acid
CID 10550816
2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
CID 10570802
Ethyl 3-hydroxy-2,2-dimethyl-3-(1-phenylsulfanylcyclopentyl)propanoate
CID 10936184
(4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 11781812

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 139605032) is cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(=O)C(Sc1ccccc1)C(O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is IXKHAUJOJMCITP-MRFVTOPCSA-N. The full InChI is InChI=1S/C17H22O5S/c1-4-22-16(21)14(23-10-8-6-5-7-9-10)13(18)11-12(15(19)20)17(11,2)3/h5-9,11-14,18H,4H2,1-3H3,(H,19,20)/t11-,12+,13?,14?/m0/s1.
What are the key properties of cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 139605032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).