[(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone

C13H17NO3S — CID 124788976

IUPAC[(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
SMILESCO[C@@H]1CN(C(=O)c2cccs2)[C@H]2CCCO[C@@H]12
InChIInChI=1S/C13H17NO3S/c1-16-10-8-14(9-4-2-6-17-12(9)10)13(15)11-5-3-7-18-11/h3,5,7,9-10,12H,2,4,6,8H2,1H3/t9-,10+,12+/m0/s1
InChIKeyGFFOYKJEPFMEAK-HOSYDEDBSA-N
MW267.35 g/mol
LogP1.77
Rot. Bonds2

About [(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone

[(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone (PubChem CID 124788976) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is [(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
PubChem CID124788976
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name[(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
SMILESCO[C@@H]1CN(C(=O)c2cccs2)[C@H]2CCCO[C@@H]12
InChIInChI=1S/C13H17NO3S/c1-16-10-8-14(9-4-2-6-17-12(9)10)13(15)11-5-3-7-18-11/h3,5,7,9-10,12H,2,4,6,8H2,1H3/t9-,10+,12+/m0/s1
InChIKeyGFFOYKJEPFMEAK-HOSYDEDBSA-N
XLogP1.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97422975
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97388347
[(3S,3aS,7aR)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 97461478
(3aS,6R,6aS)-N-methyl-4-(thiophene-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 124802151
[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 97365418
[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 97365692
(E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 125221252
[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methylthiophen-2-yl)methanone
CID 133140938
[(3S,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methoxyphenyl)methanone
CID 97461541
[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 133140875
[(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124789820
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone (CID 124788976) is [(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone is CO[C@@H]1CN(C(=O)c2cccs2)[C@H]2CCCO[C@@H]12.
What is the InChIKey of [(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is GFFOYKJEPFMEAK-HOSYDEDBSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-16-10-8-14(9-4-2-6-17-12(9)10)13(15)11-5-3-7-18-11/h3,5,7,9-10,12H,2,4,6,8H2,1H3/t9-,10+,12+/m0/s1.
What are the key properties of [(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone?
[(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 267.35 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 124788976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).