ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate

C37H42O6S — CID 163536693

IUPACethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate
SMILESCCOC(=O)C(CC[C@@H]1CCC2(C1)O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2)c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1
InChIInChI=1S/C37H42O6S/c1-2-41-36(38)31(29-16-20-33(32(23-29)26-14-15-26)44(39,40)30-17-18-30)19-13-25-21-22-37(24-25)42-34(27-9-5-3-6-10-27)35(43-37)28-11-7-4-8-12-28/h3-12,16,20,23,25-26,30-31,34-35H,2,13-15,17-19,21-22,24H2,1H3/t25-,31?,34+,35+/m1/s1
InChIKeyDXPJXPUHUALNPS-LHEPEGSUSA-N
MW614.80 g/mol
LogP7.95
Rot. Bonds11

About ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate

ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate (PubChem CID 163536693) has the molecular formula C37H42O6S and a molecular weight of 614.80 g/mol. Its IUPAC name is ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate
PubChem CID163536693
Molecular FormulaC37H42O6S
Molecular Weight614.80 g/mol
Exact Mass614.27
IUPAC Nameethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate
SMILESCCOC(=O)C(CC[C@@H]1CCC2(C1)O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2)c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1
InChIInChI=1S/C37H42O6S/c1-2-41-36(38)31(29-16-20-33(32(23-29)26-14-15-26)44(39,40)30-17-18-30)19-13-25-21-22-37(24-25)42-34(27-9-5-3-6-10-27)35(43-37)28-11-7-4-8-12-28/h3-12,16,20,23,25-26,30-31,34-35H,2,13-15,17-19,21-22,24H2,1H3/t25-,31?,34+,35+/m1/s1
InChIKeyDXPJXPUHUALNPS-LHEPEGSUSA-N
XLogP7.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate?
The IUPAC name of ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate (CID 163536693) is ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate.
What is the SMILES notation for ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate?
The canonical SMILES for ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate is CCOC(=O)C(CC[C@@H]1CCC2(C1)O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2)c1ccc(S(=O)(=O)C2CC2)c(C2CC2)c1.
What is the InChIKey of ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate?
The InChIKey is DXPJXPUHUALNPS-LHEPEGSUSA-N. The full InChI is InChI=1S/C37H42O6S/c1-2-41-36(38)31(29-16-20-33(32(23-29)26-14-15-26)44(39,40)30-17-18-30)19-13-25-21-22-37(24-25)42-34(27-9-5-3-6-10-27)35(43-37)28-11-7-4-8-12-28/h3-12,16,20,23,25-26,30-31,34-35H,2,13-15,17-19,21-22,24H2,1H3/t25-,31?,34+,35+/m1/s1.
What are the key properties of ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate?
ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate has a molecular weight of 614.80 g/mol, XLogP of 7.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(2S,3S,8R)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate is sourced from PubChem (CID 163536693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).