2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione

C23H29NO8 — CID 18805093

IUPAC2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCCCN2C(=O)c3ccccc3C2=O)O1
InChIInChI=1S/C23H29NO8/c1-22(2)28-12-15(30-22)16-17(18-21(29-16)32-23(3,4)31-18)27-11-7-10-24-19(25)13-8-5-6-9-14(13)20(24)26/h5-6,8-9,15-18,21H,7,10-12H2,1-4H3/t15?,16-,17+,18-,21-/m1/s1
InChIKeyKUBYTAOWAWUOMT-PKAQKEMMSA-N
MW447.48 g/mol
LogP2.09
Rot. Bonds6

About 2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione

2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione (PubChem CID 18805093) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione
PubChem CID18805093
Molecular FormulaC23H29NO8
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCCCN2C(=O)c3ccccc3C2=O)O1
InChIInChI=1S/C23H29NO8/c1-22(2)28-12-15(30-22)16-17(18-21(29-16)32-23(3,4)31-18)27-11-7-10-24-19(25)13-8-5-6-9-14(13)20(24)26/h5-6,8-9,15-18,21H,7,10-12H2,1-4H3/t15?,16-,17+,18-,21-/m1/s1
InChIKeyKUBYTAOWAWUOMT-PKAQKEMMSA-N
XLogP2.09
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

1-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]pyrrolidine-2,5-dione
CID 18805094
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
(3aR,5R,6S,6aR)-6-(3-bromopropoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 24786845
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-nonoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 95370507
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-(4,4-dimethylpentoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 10808340
6-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]hexanal
CID 89386084
2-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
CID 176836981
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825420
2-[[(3aR,5R,6S,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]oxy]ethyl-dibutylphosphane
CID 101358069
[(3aR,5R,6S,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] 2-phenylacetate
CID 101174251
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 23394515

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione (CID 18805093) is 2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione is CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCCCN2C(=O)c3ccccc3C2=O)O1.
What is the InChIKey of 2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione?
The InChIKey is KUBYTAOWAWUOMT-PKAQKEMMSA-N. The full InChI is InChI=1S/C23H29NO8/c1-22(2)28-12-15(30-22)16-17(18-21(29-16)32-23(3,4)31-18)27-11-7-10-24-19(25)13-8-5-6-9-14(13)20(24)26/h5-6,8-9,15-18,21H,7,10-12H2,1-4H3/t15?,16-,17+,18-,21-/m1/s1.
What are the key properties of 2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione?
2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione has a molecular weight of 447.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 18805093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).