(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C15H21NO4S2 — CID 124869175

IUPAC(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESC=CCOC[C@@H]1CC[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccs2)O1
InChIInChI=1S/C15H21NO4S2/c1-2-9-19-11-12-5-6-13-14(20-12)7-8-16(13)22(17,18)15-4-3-10-21-15/h2-4,10,12-14H,1,5-9,11H2/t12-,13+,14+/m0/s1
InChIKeyHMBMSCUDFCCOJY-BFHYXJOUSA-N
MW343.47 g/mol
LogP2.26
Rot. Bonds6

About (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 124869175) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID124869175
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Name(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESC=CCOC[C@@H]1CC[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccs2)O1
InChIInChI=1S/C15H21NO4S2/c1-2-9-19-11-12-5-6-13-14(20-12)7-8-16(13)22(17,18)15-4-3-10-21-15/h2-4,10,12-14H,1,5-9,11H2/t12-,13+,14+/m0/s1
InChIKeyHMBMSCUDFCCOJY-BFHYXJOUSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 97362682
(3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
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(1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 124869526
7-methoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 131642440
(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869343
(3aR,5S,7aR)-1-(4-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124789191
(3aR,5S,7aR)-5-(methoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124790695
2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)cyclopentan-1-ol
CID 79543711
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CID 4501487
(3aS,5S,7aS)-5-(ethoxymethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387021
(4aR,6R,8aS)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124604084
(4aS,6R,8aR)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124777933

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 124869175) is (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is C=CCOC[C@@H]1CC[C@@H]2[C@@H](CCN2S(=O)(=O)c2cccs2)O1.
What is the InChIKey of (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is HMBMSCUDFCCOJY-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H21NO4S2/c1-2-9-19-11-12-5-6-13-14(20-12)7-8-16(13)22(17,18)15-4-3-10-21-15/h2-4,10,12-14H,1,5-9,11H2/t12-,13+,14+/m0/s1.
What are the key properties of (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 343.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 124869175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).