ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate

C24H44O5S — CID 70494274

IUPACethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate
SMILESCCCCC(C)CC(O)CC[C@H]1[C@@H]2CC(CCS(=O)CC(=O)OCC)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C24H44O5S/c1-4-6-7-17(3)12-20(25)8-9-21-22-14-18(13-19(22)15-23(21)26)10-11-30(28)16-24(27)29-5-2/h17-23,25-26H,4-16H2,1-3H3/t17?,18?,19-,20?,21+,22-,23+,30?/m1/s1
InChIKeyKZQXUUIJIPMSHB-FPFZFZNMSA-N
MW444.68 g/mol
LogP4.07
Rot. Bonds14

About ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate

ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate (PubChem CID 70494274) has the molecular formula C24H44O5S and a molecular weight of 444.68 g/mol. Its IUPAC name is ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate
PubChem CID70494274
Molecular FormulaC24H44O5S
Molecular Weight444.68 g/mol
Exact Mass444.29
IUPAC Nameethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate
SMILESCCCCC(C)CC(O)CC[C@H]1[C@@H]2CC(CCS(=O)CC(=O)OCC)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C24H44O5S/c1-4-6-7-17(3)12-20(25)8-9-21-22-14-18(13-19(22)15-23(21)26)10-11-30(28)16-24(27)29-5-2/h17-23,25-26H,4-16H2,1-3H3/t17?,18?,19-,20?,21+,22-,23+,30?/m1/s1
InChIKeyKZQXUUIJIPMSHB-FPFZFZNMSA-N
XLogP4.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.68
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate with MolForge

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Related Compounds

2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
CID 18608774
2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70445691
ethyl (4R)-4-[(5R,6S,13S,14R,15R)-14-ethyl-15-hydroxy-13-[(4R)-4-hydroxyoctyl]-5-tricyclo[9.4.0.02,6]pentadecanyl]pentanoate
CID 165004692
[(2R)-3-methylbutan-2-yl] 2-[(3Z,5E)-5-[(2R,3R,3aS,7aS)-2-hydroxy-3-[(3R)-3-hydroxyoctyl]-1,2,3,3a,4,6,7,7a-octahydroinden-5-ylidene]penta-1,3-dien-2-yl]oxyacetate
CID 90289883
ethyl (3R,5R)-3,5-dihydroxydecanoate
CID 121009238
ethyl (5R)-5-hydroxynonanoate
CID 118890324
[2-(dimethylamino)-2-oxoethyl] 2-[[(1R)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 129035992
(1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol
CID 121369233
2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate
CID 57212697
ethyl 3-(1-hydroxyethyl)heptanoate
CID 154713788
ethyl (3R)-3,7,7-trimethyloctanoate
CID 138487370
ethyl (4S)-4-methylnonanoate
CID 92950939

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate?
The IUPAC name of ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate (CID 70494274) is ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate?
The canonical SMILES for ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate is CCCCC(C)CC(O)CC[C@H]1[C@@H]2CC(CCS(=O)CC(=O)OCC)C[C@@H]2C[C@@H]1O.
What is the InChIKey of ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate?
The InChIKey is KZQXUUIJIPMSHB-FPFZFZNMSA-N. The full InChI is InChI=1S/C24H44O5S/c1-4-6-7-17(3)12-20(25)8-9-21-22-14-18(13-19(22)15-23(21)26)10-11-30(28)16-24(27)29-5-2/h17-23,25-26H,4-16H2,1-3H3/t17?,18?,19-,20?,21+,22-,23+,30?/m1/s1.
What are the key properties of ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate?
ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate has a molecular weight of 444.68 g/mol, XLogP of 4.07, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnonyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfinyl]acetate is sourced from PubChem (CID 70494274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).