(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

C20H28N2O5 — CID 134923261

IUPAC(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
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)/C=N/N3CCCC3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H28N2O5/c1-20(2)26-18-17(24-13-14-8-4-3-5-9-14)16(25-19(18)27-20)15(23)12-21-22-10-6-7-11-22/h3-5,8-9,12,15-19,23H,6-7,10-11,13H2,1-2H3/b21-12+/t15-,16+,17-,18+,19+/m0/s1
InChIKeyKVOQOVWDSJBGDO-CTZMNBGKSA-N
MW376.45 g/mol
LogP1.89
Rot. Bonds6

About (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

(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 (PubChem CID 134923261) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134923261
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(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
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)/C=N/N3CCCC3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C20H28N2O5/c1-20(2)26-18-17(24-13-14-8-4-3-5-9-14)16(25-19(18)27-20)15(23)12-21-22-10-6-7-11-22/h3-5,8-9,12,15-19,23H,6-7,10-11,13H2,1-2H3/b21-12+/t15-,16+,17-,18+,19+/m0/s1
InChIKeyKVOQOVWDSJBGDO-CTZMNBGKSA-N
XLogP1.89
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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
(3aR,5S,6S,6aR)-5-[(1R)-2-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 16758486
(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
(E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
CID 134875011
(3aR,5R,6S,6aR)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 6636817
(3aR,5R,6S,6aR)-5-[(1R)-2-[(E)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 9556097
(3aR,5R,6R,6aS)-5-[(1R)-2-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 49859465
(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
N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine
CID 177410460
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2O[C@H]([C@@H](O)/C=N/N3CCCC3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is KVOQOVWDSJBGDO-CTZMNBGKSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2)26-18-17(24-13-14-8-4-3-5-9-14)16(25-19(18)27-20)15(23)12-21-22-10-6-7-11-22/h3-5,8-9,12,15-19,23H,6-7,10-11,13H2,1-2H3/b21-12+/t15-,16+,17-,18+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.45 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134923261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).