1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

C22H25NO7S2 — CID 18956388

IUPAC1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2C(N2CCCC2=O)C1O
InChIInChI=1S/C22H25NO7S2/c1-22(2)21(25)20(23-12-4-5-19(23)24)17-13-16(10-11-18(17)30-22)32(28,29)15-8-6-14(7-9-15)31(3,26)27/h6-11,13,20-21,25H,4-5,12H2,1-3H3
InChIKeySODIXAOPQDQKCV-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.12
Rot. Bonds4

About 1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 18956388) has the molecular formula C22H25NO7S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID18956388
Molecular FormulaC22H25NO7S2
Molecular Weight479.58 g/mol
Exact Mass479.11
IUPAC Name1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2C(N2CCCC2=O)C1O
InChIInChI=1S/C22H25NO7S2/c1-22(2)21(25)20(23-12-4-5-19(23)24)17-13-16(10-11-18(17)30-22)32(28,29)15-8-6-14(7-9-15)31(3,26)27/h6-11,13,20-21,25H,4-5,12H2,1-3H3
InChIKeySODIXAOPQDQKCV-UHFFFAOYSA-N
XLogP2.12
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 18956388) is 1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is CC1(C)Oc2ccc(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2C(N2CCCC2=O)C1O.
What is the InChIKey of 1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is SODIXAOPQDQKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S2/c1-22(2)21(25)20(23-12-4-5-19(23)24)17-13-16(10-11-18(17)30-22)32(28,29)15-8-6-14(7-9-15)31(3,26)27/h6-11,13,20-21,25H,4-5,12H2,1-3H3.
What are the key properties of 1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 479.58 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 18956388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).