(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol

C22H32N2O6 — CID 177386963

IUPAC(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol
SMILESCOC[C@@H]1CCCN1/N=C/[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C22H32N2O6/c1-22(2)29-20-19(27-13-15-8-5-4-6-9-15)18(28-21(20)30-22)17(25)12-23-24-11-7-10-16(24)14-26-3/h4-6,8-9,12,16-21,25H,7,10-11,13-14H2,1-3H3/b23-12+/t16-,17+,18+,19-,20+,21+/m0/s1
InChIKeyUIMWTSGKGXLJFK-SCSCIMCASA-N
MW420.51 g/mol
LogP1.91
Rot. Bonds8

About (1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol

(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol (PubChem CID 177386963) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is (1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol.

Molecular Properties

Compound Name(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol
PubChem CID177386963
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol
SMILESCOC[C@@H]1CCCN1/N=C/[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C22H32N2O6/c1-22(2)29-20-19(27-13-15-8-5-4-6-9-15)18(28-21(20)30-22)17(25)12-23-24-11-7-10-16(24)14-26-3/h4-6,8-9,12,16-21,25H,7,10-11,13-14H2,1-3H3/b23-12+/t16-,17+,18+,19-,20+,21+/m0/s1
InChIKeyUIMWTSGKGXLJFK-SCSCIMCASA-N
XLogP1.91
TPSA81.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol with MolForge

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Related Compounds

(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-pyrrolidin-1-yliminoethanol
CID 10926911
(E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
CID 134874892
(E,2R)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanimine
CID 134874952
(1S,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-pyrrolidin-1-yliminoethanol
CID 134923261
Sxixdfbhwlaygo-xngjqqbtsa-
CID 21672967
Sxixdfbhwlaygo-syzrhlavsa-
CID 21672968
Sxixdfbhwlaygo-abhgmpgmsa-
CID 21672969
(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(1-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol
CID 67821072
(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol
CID 177450335
(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(dimethylhydrazinylidene)ethanol
CID 177624528

Frequently Asked Questions

What is the IUPAC name of (1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol?
The IUPAC name of (1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol (CID 177386963) is (1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol.
What is the SMILES notation for (1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol?
The canonical SMILES for (1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol is COC[C@@H]1CCCN1/N=C/[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol?
The InChIKey is UIMWTSGKGXLJFK-SCSCIMCASA-N. The full InChI is InChI=1S/C22H32N2O6/c1-22(2)29-20-19(27-13-15-8-5-4-6-9-15)18(28-21(20)30-22)17(25)12-23-24-11-7-10-16(24)14-26-3/h4-6,8-9,12,16-21,25H,7,10-11,13-14H2,1-3H3/b23-12+/t16-,17+,18+,19-,20+,21+/m0/s1.
What are the key properties of (1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol?
(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol has a molecular weight of 420.51 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanol is sourced from PubChem (CID 177386963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).