(5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C20H31NO4 — CID 134690478

IUPAC(5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1ccc(CN2CCC3O[C@H](COCC4CCOCC4)CCC32)o1
InChIInChI=1S/C20H31NO4/c1-15-2-3-17(24-15)12-21-9-6-20-19(21)5-4-18(25-20)14-23-13-16-7-10-22-11-8-16/h2-3,16,18-20H,4-14H2,1H3/t18-,19?,20?/m0/s1
InChIKeyAJWAMYVIGCIZGV-HDYDNRTBSA-N
MW349.47 g/mol
LogP3.15
Rot. Bonds6

About (5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 134690478) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID134690478
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1ccc(CN2CCC3O[C@H](COCC4CCOCC4)CCC32)o1
InChIInChI=1S/C20H31NO4/c1-15-2-3-17(24-15)12-21-9-6-20-19(21)5-4-18(25-20)14-23-13-16-7-10-22-11-8-16/h2-3,16,18-20H,4-14H2,1H3/t18-,19?,20?/m0/s1
InChIKeyAJWAMYVIGCIZGV-HDYDNRTBSA-N
XLogP3.15
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(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
(3aS,5S,7aS)-5-(methoxymethyl)-1-[(5-methylfuran-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124811956
(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
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379169
(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)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 98894577
(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(5-methylfuran-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380027
(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)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171693497
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777209
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124521497
(3aS,6aR)-4-[(5-methylfuran-2-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 131660413

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 134690478) is (5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1ccc(CN2CCC3O[C@H](COCC4CCOCC4)CCC32)o1.
What is the InChIKey of (5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is AJWAMYVIGCIZGV-HDYDNRTBSA-N. The full InChI is InChI=1S/C20H31NO4/c1-15-2-3-17(24-15)12-21-9-6-20-19(21)5-4-18(25-20)14-23-13-16-7-10-22-11-8-16/h2-3,16,18-20H,4-14H2,1H3/t18-,19?,20?/m0/s1.
What are the key properties of (5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 349.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 134690478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).