[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol

C20H28O7S — CID 11661549

IUPAC[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol
SMILESCC[C@]1(C)OC2(OCC(CO)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H28O7S/c1-6-19(4)17(14-7-9-16(10-8-14)28(5,22)23)18(25-13(2)3)20(27-19)24-12-15(11-21)26-20/h7-10,13,15,21H,6,11-12H2,1-5H3/t15?,19-,20?/m0/s1
InChIKeySPYVFEBIRQIAQN-YHDJDMAPSA-N
MW412.50 g/mol
LogP2.49
Rot. Bonds6

About [(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol

[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol (PubChem CID 11661549) has the molecular formula C20H28O7S and a molecular weight of 412.50 g/mol. Its IUPAC name is [(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol.

Molecular Properties

Compound Name[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol
PubChem CID11661549
Molecular FormulaC20H28O7S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Name[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol
SMILESCC[C@]1(C)OC2(OCC(CO)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H28O7S/c1-6-19(4)17(14-7-9-16(10-8-14)28(5,22)23)18(25-13(2)3)20(27-19)24-12-15(11-21)26-20/h7-10,13,15,21H,6,11-12H2,1-5H3/t15?,19-,20?/m0/s1
InChIKeySPYVFEBIRQIAQN-YHDJDMAPSA-N
XLogP2.49
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

sodium 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoate
CID 23698340
sodium 2-[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]-4-hydroxy-5-oxo-2H-furan-3-olate
CID 44402271
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56676499
4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid
CID 11584623
2-[[3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl]oxy]ethanol
CID 53909529
5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol
CID 54025932
3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 54478927
3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
CID 139894192
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
[(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 135021978
2-[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]-3,4-dihydroxy-2H-furan-5-one
CID 54734783

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol?
The IUPAC name of [(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol (CID 11661549) is [(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol.
What is the SMILES notation for [(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol?
The canonical SMILES for [(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol is CC[C@]1(C)OC2(OCC(CO)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol?
The InChIKey is SPYVFEBIRQIAQN-YHDJDMAPSA-N. The full InChI is InChI=1S/C20H28O7S/c1-6-19(4)17(14-7-9-16(10-8-14)28(5,22)23)18(25-13(2)3)20(27-19)24-12-15(11-21)26-20/h7-10,13,15,21H,6,11-12H2,1-5H3/t15?,19-,20?/m0/s1.
What are the key properties of [(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol?
[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol has a molecular weight of 412.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methanol is sourced from PubChem (CID 11661549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).