(3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C16H23NO4S — CID 97362682

IUPAC(3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCOC[C@@H]1CC[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C16H23NO4S/c1-2-20-12-13-8-9-15-16(21-13)10-11-17(15)22(18,19)14-6-4-3-5-7-14/h3-7,13,15-16H,2,8-12H2,1H3/t13-,15-,16-/m0/s1
InChIKeyVALVZUUNDJIJDM-BPUTZDHNSA-N
MW325.43 g/mol
LogP2.03
Rot. Bonds5

About (3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97362682) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97362682
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCOC[C@@H]1CC[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C16H23NO4S/c1-2-20-12-13-8-9-15-16(21-13)10-11-17(15)22(18,19)14-6-4-3-5-7-14/h3-7,13,15-16H,2,8-12H2,1H3/t13-,15-,16-/m0/s1
InChIKeyVALVZUUNDJIJDM-BPUTZDHNSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(3aS,5R,7aS)-1-(benzenesulfonyl)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461111
(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
(3aR,5S,7aR)-1-(4-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124789191
1-[(3aS,5S,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 97460556
(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
(3aS,5S,7aS)-1-methylsulfonyl-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460641
(3aS,5R,7aS)-1-methylsulfonyl-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387213
(3aS,5R,7aS)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155826520
(2S)-1-(benzenesulfonyl)-2-methylazetidine
CID 174287686
(2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
CID 128975294
(3aR,5S,7aR)-N-methyl-1-(4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461435
4-(4-ethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314611

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97362682) is (3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CCOC[C@@H]1CC[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is VALVZUUNDJIJDM-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-2-20-12-13-8-9-15-16(21-13)10-11-17(15)22(18,19)14-6-4-3-5-7-14/h3-7,13,15-16H,2,8-12H2,1H3/t13-,15-,16-/m0/s1.
What are the key properties of (3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 325.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-(benzenesulfonyl)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97362682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).