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

C23H28O10S — CID 54734783

IUPAC2-[(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
SMILESCC[C@]1(C)OC2(OCC(C3OC(=O)C(O)=C3O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H28O10S/c1-6-22(4)16(13-7-9-14(10-8-13)34(5,27)28)20(30-12(2)3)23(33-22)29-11-15(32-23)19-17(24)18(25)21(26)31-19/h7-10,12,15,19,24-25H,6,11H2,1-5H3/t15?,19?,22-,23?/m0/s1
InChIKeyMBTGYDZRJVXFEL-DNQSVLMNSA-N
MW496.53 g/mol
LogP2.75
Rot. Bonds6

About 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

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 (PubChem CID 54734783) has the molecular formula C23H28O10S and a molecular weight of 496.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54734783
Molecular FormulaC23H28O10S
Molecular Weight496.53 g/mol
Exact Mass496.14
IUPAC Name2-[(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
SMILESCC[C@]1(C)OC2(OCC(C3OC(=O)C(O)=C3O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H28O10S/c1-6-22(4)16(13-7-9-14(10-8-13)34(5,27)28)20(30-12(2)3)23(33-22)29-11-15(32-23)19-17(24)18(25)21(26)31-19/h7-10,12,15,19,24-25H,6,11H2,1-5H3/t15?,19?,22-,23?/m0/s1
InChIKeyMBTGYDZRJVXFEL-DNQSVLMNSA-N
XLogP2.75
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@]1(C)OC2(OCC(C3OC(=O)C(O)=C3O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 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?
The InChIKey is MBTGYDZRJVXFEL-DNQSVLMNSA-N. The full InChI is InChI=1S/C23H28O10S/c1-6-22(4)16(13-7-9-14(10-8-13)34(5,27)28)20(30-12(2)3)23(33-22)29-11-15(32-23)19-17(24)18(25)21(26)31-19/h7-10,12,15,19,24-25H,6,11H2,1-5H3/t15?,19?,22-,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54734783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).