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

C17H25NO2S — CID 98894577

IUPAC(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cc(CN2CC[C@@H]3O[C@H](COCC4CC4)CC[C@@H]32)cs1
InChIInChI=1S/C17H25NO2S/c1-2-13(1)10-19-11-15-3-4-16-17(20-15)5-7-18(16)9-14-6-8-21-12-14/h6,8,12-13,15-17H,1-5,7,9-11H2/t15-,16-,17-/m0/s1
InChIKeyCGGBXZIQKJDGQZ-ULQDDVLXSA-N
MW307.46 g/mol
LogP3.30
Rot. Bonds6

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

(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 98894577) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID98894577
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cc(CN2CC[C@@H]3O[C@H](COCC4CC4)CC[C@@H]32)cs1
InChIInChI=1S/C17H25NO2S/c1-2-13(1)10-19-11-15-3-4-16-17(20-15)5-7-18(16)9-14-6-8-21-12-14/h6,8,12-13,15-17H,1-5,7,9-11H2/t15-,16-,17-/m0/s1
InChIKeyCGGBXZIQKJDGQZ-ULQDDVLXSA-N
XLogP3.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-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

(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
(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
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
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379156
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
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460588
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461172
(3aS,5S,7aS)-1-(furan-3-ylmethyl)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460610
(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
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171672597
(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,5R,7aR)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97404039

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 98894577) is (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1cc(CN2CC[C@@H]3O[C@H](COCC4CC4)CC[C@@H]32)cs1.
What is the InChIKey of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is CGGBXZIQKJDGQZ-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-2-13(1)10-19-11-15-3-4-16-17(20-15)5-7-18(16)9-14-6-8-21-12-14/h6,8,12-13,15-17H,1-5,7,9-11H2/t15-,16-,17-/m0/s1.
What are the key properties of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 307.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 98894577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).