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

C15H21NO3S — CID 10040172

IUPAC1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]azepan-2-one
SMILESCC1(C)Oc2ccsc2[C@@H](N2CCCCCC2=O)[C@@H]1O
InChIInChI=1S/C15H21NO3S/c1-15(2)14(18)12(13-10(19-15)7-9-20-13)16-8-5-3-4-6-11(16)17/h7,9,12,14,18H,3-6,8H2,1-2H3/t12-,14+/m1/s1
InChIKeyZLLSQHPMJBGBGI-OCCSQVGLSA-N
MW295.40 g/mol
LogP2.72
Rot. Bonds1

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

1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]azepan-2-one (PubChem CID 10040172) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]azepan-2-one.

Molecular Properties

Compound Name1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]azepan-2-one
PubChem CID10040172
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]azepan-2-one
SMILESCC1(C)Oc2ccsc2[C@@H](N2CCCCCC2=O)[C@@H]1O
InChIInChI=1S/C15H21NO3S/c1-15(2)14(18)12(13-10(19-15)7-9-20-13)16-8-5-3-4-6-11(16)17/h7,9,12,14,18H,3-6,8H2,1-2H3/t12-,14+/m1/s1
InChIKeyZLLSQHPMJBGBGI-OCCSQVGLSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.72
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]azepan-2-one?
The IUPAC name of 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]azepan-2-one (CID 10040172) is 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]azepan-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]azepan-2-one?
The canonical SMILES for 1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]azepan-2-one is CC1(C)Oc2ccsc2[C@@H](N2CCCCCC2=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]azepan-2-one?
The InChIKey is ZLLSQHPMJBGBGI-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2)14(18)12(13-10(19-15)7-9-20-13)16-8-5-3-4-6-11(16)17/h7,9,12,14,18H,3-6,8H2,1-2H3/t12-,14+/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]azepan-2-one?
1-[(6S,7S)-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]azepan-2-one has a molecular weight of 295.40 g/mol, XLogP of 2.72, 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]azepan-2-one is sourced from PubChem (CID 10040172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).