(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium

C27H27NO4 — CID 15369240

IUPAC(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC1(C)O[C@H]2[C@H](C=[N+]([O-])[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C27H27NO4/c1-26(2)31-24-18-28(29)23(25(24)32-26)19-30-27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,23-25H,19H2,1-2H3/t23-,24+,25-/m1/s1
InChIKeyDUZKURHOIJLWER-DSNGMDLFSA-N
MW429.52 g/mol
LogP4.48
Rot. Bonds6

About (3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium

(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 15369240) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.

Molecular Properties

Compound Name(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID15369240
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESCC1(C)O[C@H]2[C@H](C=[N+]([O-])[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C27H27NO4/c1-26(2)31-24-18-28(29)23(25(24)32-26)19-30-27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,23-25H,19H2,1-2H3/t23-,24+,25-/m1/s1
InChIKeyDUZKURHOIJLWER-DSNGMDLFSA-N
XLogP4.48
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2r,3r,4r)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 11350584
(2s,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 46188976
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
CID 69407146
(2r,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 90180939
(2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 135014117
(2R,3S,4R)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 139258429
(2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 10938638
(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 11462881
(2s,3r,4r)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 11618571
1-[5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 14409401
(NZ)-N-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]hydroxylamine
CID 14409405
(2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
CID 15431237

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The IUPAC name of (3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 15369240) is (3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium.
What is the SMILES notation for (3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The canonical SMILES for (3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is CC1(C)O[C@H]2[C@H](C=[N+]([O-])[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is DUZKURHOIJLWER-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H27NO4/c1-26(2)31-24-18-28(29)23(25(24)32-26)19-30-27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,23-25H,19H2,1-2H3/t23-,24+,25-/m1/s1.
What are the key properties of (3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium has a molecular weight of 429.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium is sourced from PubChem (CID 15369240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).