tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate

C21H25NO8 — CID 44604923

IUPACtert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H25NO8/c1-20(2,3)29-18(25)14-13(15-19(27-14)30-21(4,5)28-15)10-26-22-16(23)11-8-6-7-9-12(11)17(22)24/h6-9,13-15,19H,10H2,1-5H3/t13-,14+,15-,19-/m1/s1
InChIKeyFBOMKDPNVREACL-NXEZDXNNSA-N
MW419.43 g/mol
LogP2.05
Rot. Bonds4

About tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate

tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate (PubChem CID 44604923) has the molecular formula C21H25NO8 and a molecular weight of 419.43 g/mol. Its IUPAC name is tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
PubChem CID44604923
Molecular FormulaC21H25NO8
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Nametert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H25NO8/c1-20(2,3)29-18(25)14-13(15-19(27-14)30-21(4,5)28-15)10-26-22-16(23)11-8-6-7-9-12(11)17(22)24/h6-9,13-15,19H,10H2,1-5H3/t13-,14+,15-,19-/m1/s1
InChIKeyFBOMKDPNVREACL-NXEZDXNNSA-N
XLogP2.05
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate with MolForge

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Related Compounds

2-[[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]isoindole-1,3-dione
CID 44604713
tert-butyl (3aR,5S,6S,6aR)-6-[[[(3aR,5S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 44605700
2-[3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propoxy]isoindole-1,3-dione
CID 101241816
2-[(2R)-2-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]isoindole-1,3-dione
CID 16758560
2-[2-[(3aS,5S,6S,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
CID 67182091
2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione
CID 58618393
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl acetate
CID 123880109
phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11863747
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-[(1,3-dioxoisoindol-2-yl)oxymethyl]azetidine-1-carboxylate
CID 155747491
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-N-methylcarbamate
CID 59846673
tert-butyl (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
CID 10937677
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate (CID 44604923) is tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate is CC(C)(C)OC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CON1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
The InChIKey is FBOMKDPNVREACL-NXEZDXNNSA-N. The full InChI is InChI=1S/C21H25NO8/c1-20(2,3)29-18(25)14-13(15-19(27-14)30-21(4,5)28-15)10-26-22-16(23)11-8-6-7-9-12(11)17(22)24/h6-9,13-15,19H,10H2,1-5H3/t13-,14+,15-,19-/m1/s1.
What are the key properties of tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate?
tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,5S,6S,6aR)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 44604923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).