1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one

C13H17NO3S — CID 10084335

IUPAC1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccsc2[C@@H](N2CCCC2=O)[C@@H]1O
InChIInChI=1S/C13H17NO3S/c1-13(2)12(16)10(14-6-3-4-9(14)15)11-8(17-13)5-7-18-11/h5,7,10,12,16H,3-4,6H2,1-2H3/t10-,12+/m1/s1
InChIKeyYVDVXXLNFSKUSO-PWSUYJOCSA-N
MW267.35 g/mol
LogP1.94
Rot. Bonds1

About 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one

1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one (PubChem CID 10084335) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one
PubChem CID10084335
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccsc2[C@@H](N2CCCC2=O)[C@@H]1O
InChIInChI=1S/C13H17NO3S/c1-13(2)12(16)10(14-6-3-4-9(14)15)11-8(17-13)5-7-18-11/h5,7,10,12,16H,3-4,6H2,1-2H3/t10-,12+/m1/s1
InChIKeyYVDVXXLNFSKUSO-PWSUYJOCSA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one (CID 10084335) is 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one is CC1(C)Oc2ccsc2[C@@H](N2CCCC2=O)[C@@H]1O.
What is the InChIKey of 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one?
The InChIKey is YVDVXXLNFSKUSO-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2)12(16)10(14-6-3-4-9(14)15)11-8(17-13)5-7-18-11/h5,7,10,12,16H,3-4,6H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one?
1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one has a molecular weight of 267.35 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]pyrrolidin-2-one is sourced from PubChem (CID 10084335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).