(3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol

C17H24N2O5 — CID 137184308

IUPAC(3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol
SMILESC/N=C1\C[C@H]2O[C@H](COCc3ccc(OC)cc3)[C@@H](O)[C@H](O)[C@H]2N1
InChIInChI=1S/C17H24N2O5/c1-18-14-7-12-15(19-14)17(21)16(20)13(24-12)9-23-8-10-3-5-11(22-2)6-4-10/h3-6,12-13,15-17,20-21H,7-9H2,1-2H3,(H,18,19)/t12-,13-,15+,16-,17-/m1/s1
InChIKeyVFJRPNJWRVYBQA-MAURAIGZSA-N
MW336.39 g/mol
LogP0.09
Rot. Bonds5

About (3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol

(3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol (PubChem CID 137184308) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol
PubChem CID137184308
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol
SMILESC/N=C1\C[C@H]2O[C@H](COCc3ccc(OC)cc3)[C@@H](O)[C@H](O)[C@H]2N1
InChIInChI=1S/C17H24N2O5/c1-18-14-7-12-15(19-14)17(21)16(20)13(24-12)9-23-8-10-3-5-11(22-2)6-4-10/h3-6,12-13,15-17,20-21H,7-9H2,1-2H3,(H,18,19)/t12-,13-,15+,16-,17-/m1/s1
InChIKeyVFJRPNJWRVYBQA-MAURAIGZSA-N
XLogP0.09
TPSA92.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 171123464
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CID 22879001
5-[(4-fluorophenyl)methoxymethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137035080
6-[(4-methoxyphenyl)methoxymethyl]-4-prop-2-enoxyoxane-2,3,5-triol
CID 171126360
(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 173486879
(2R,3S,4S,5R)-4-azido-5,6-dimethoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 56632277
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
6-(4-methoxyphenoxy)-5-methyl-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 59863611
(2R,3R,4S,5R,6R)-6-(benzenesulfinyl)-5-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]oxane-3,4-diol
CID 56611471
[(2S,3R,4S,5S,6R)-4-methoxy-6-[(4-methoxyphenyl)methoxymethyl]-3,5-dimethyloxan-2-yl]methanol
CID 102300419
(2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
CID 134931156
(2S,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-5-methyloxolane
CID 59994424

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol (CID 137184308) is (3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol is C/N=C1\C[C@H]2O[C@H](COCc3ccc(OC)cc3)[C@@H](O)[C@H](O)[C@H]2N1.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol?
The InChIKey is VFJRPNJWRVYBQA-MAURAIGZSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-18-14-7-12-15(19-14)17(21)16(20)13(24-12)9-23-8-10-3-5-11(22-2)6-4-10/h3-6,12-13,15-17,20-21H,7-9H2,1-2H3,(H,18,19)/t12-,13-,15+,16-,17-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol?
(3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol has a molecular weight of 336.39 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol is sourced from PubChem (CID 137184308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).