(4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid

C19H32O4S — CID 54374697

IUPAC(4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid
SMILESC[C@H](CCC(=O)O)SCC[C@@H]1[C@H](CCOCC2CC2)C2CC[C@H]1O2
InChIInChI=1S/C19H32O4S/c1-13(2-7-19(20)21)24-11-9-16-15(17-5-6-18(16)23-17)8-10-22-12-14-3-4-14/h13-18H,2-12H2,1H3,(H,20,21)/t13-,15+,16-,17?,18-/m1/s1
InChIKeyUVRGUAZEWJJWAD-COBGRGKHSA-N
MW356.53 g/mol
LogP3.97
Rot. Bonds12

About (4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid

(4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid (PubChem CID 54374697) has the molecular formula C19H32O4S and a molecular weight of 356.53 g/mol. Its IUPAC name is (4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid
PubChem CID54374697
Molecular FormulaC19H32O4S
Molecular Weight356.53 g/mol
Exact Mass356.20
IUPAC Name(4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid
SMILESC[C@H](CCC(=O)O)SCC[C@@H]1[C@H](CCOCC2CC2)C2CC[C@H]1O2
InChIInChI=1S/C19H32O4S/c1-13(2-7-19(20)21)24-11-9-16-15(17-5-6-18(16)23-17)8-10-22-12-14-3-4-14/h13-18H,2-12H2,1H3,(H,20,21)/t13-,15+,16-,17?,18-/m1/s1
InChIKeyUVRGUAZEWJJWAD-COBGRGKHSA-N
XLogP3.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid with MolForge

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Related Compounds

5-[[3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide
CID 57300134
4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 67903612
5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide
CID 57300998
4-[2-[3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxypentanamide
CID 57163782
4-(3-methylbutylsulfanyl)pentanoic acid
CID 107746382
3-(cyclopropylmethoxymethylsulfanyl)propanoic acid
CID 106929048
N-hydroxy-5-[[3-(2-propoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide
CID 57063471
5-[[(1R,2S,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 54542162
5-[[(1S,2R,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 18599966
4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide
CID 54279485
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide
CID 57004128

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid?
The IUPAC name of (4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid (CID 54374697) is (4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid.
What is the SMILES notation for (4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid?
The canonical SMILES for (4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid is C[C@H](CCC(=O)O)SCC[C@@H]1[C@H](CCOCC2CC2)C2CC[C@H]1O2.
What is the InChIKey of (4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid?
The InChIKey is UVRGUAZEWJJWAD-COBGRGKHSA-N. The full InChI is InChI=1S/C19H32O4S/c1-13(2-7-19(20)21)24-11-9-16-15(17-5-6-18(16)23-17)8-10-22-12-14-3-4-14/h13-18H,2-12H2,1H3,(H,20,21)/t13-,15+,16-,17?,18-/m1/s1.
What are the key properties of (4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid?
(4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid has a molecular weight of 356.53 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-[(1R,2R,3S)-3-[2-(cyclopropylmethoxy)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]pentanoic acid is sourced from PubChem (CID 54374697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).