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

C16H23NO2S — CID 124869425

IUPAC(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESC=CCOC[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1
InChIInChI=1S/C16H23NO2S/c1-2-8-18-11-14-3-4-15-16(19-14)5-7-17(15)10-13-6-9-20-12-13/h2,6,9,12,14-16H,1,3-5,7-8,10-11H2/t14-,15+,16+/m0/s1
InChIKeyPIIWGSUJZQBISD-ARFHVFGLSA-N
MW293.43 g/mol
LogP3.07
Rot. Bonds6

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

(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 124869425) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-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-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID124869425
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESC=CCOC[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1
InChIInChI=1S/C16H23NO2S/c1-2-8-18-11-14-3-4-15-16(19-14)5-7-17(15)10-13-6-9-20-12-13/h2,6,9,12,14-16H,1,3-5,7-8,10-11H2/t14-,15+,16+/m0/s1
InChIKeyPIIWGSUJZQBISD-ARFHVFGLSA-N
XLogP3.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 98894577
1-[(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 124869061
(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461270
(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
(3aS,5S,7aS)-1-[(5-methylfuran-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124817214
2-[[(3aS,5R,7aS)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155865502
(3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379132
(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155845403
(3aR,5S,7aR)-N-methyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380072
(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
(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461693
1-[(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 124788320

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-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-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 124869425) is (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-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-3-ylmethyl)-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-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is C=CCOC[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1.
What is the InChIKey of (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is PIIWGSUJZQBISD-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-2-8-18-11-14-3-4-15-16(19-14)5-7-17(15)10-13-6-9-20-12-13/h2,6,9,12,14-16H,1,3-5,7-8,10-11H2/t14-,15+,16+/m0/s1.
What are the key properties of (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 293.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 124869425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).