[(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate

C30H32O6 — CID 126968723

IUPAC[(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC(C)(C)OC[C@@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32O6/c1-21(31)34-27-25(35-26-19-32-29(2,3)36-28(26)27)20-33-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-28H,19-20H2,1-3H3/t25-,26+,27+,28-/m1/s1
InChIKeySOENFNIYAKGMHW-WXIAYYLYSA-N
MW488.58 g/mol
LogP4.85
Rot. Bonds7

About [(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate

[(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 126968723) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is [(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

Compound Name[(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
PubChem CID126968723
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name[(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC(C)(C)OC[C@@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32O6/c1-21(31)34-27-25(35-26-19-32-29(2,3)36-28(26)27)20-33-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-28H,19-20H2,1-3H3/t25-,26+,27+,28-/m1/s1
InChIKeySOENFNIYAKGMHW-WXIAYYLYSA-N
XLogP4.85
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102013121
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(3S)-3-acetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-4-yl] acetate
CID 171125559
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
[(2S,3R,4R,5R,6S)-4,5,6-trimethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11945275
[(2R,3S)-5-acetyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
CID 102461653
[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(2-trityloxyacetyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 71312944
(3aR,5R,6S,6aR)-6-ethoxy-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 25178586
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 101133692

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate?
The IUPAC name of [(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate (CID 126968723) is [(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate.
What is the SMILES notation for [(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate?
The canonical SMILES for [(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate is CC(=O)O[C@@H]1[C@@H]2OC(C)(C)OC[C@@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate?
The InChIKey is SOENFNIYAKGMHW-WXIAYYLYSA-N. The full InChI is InChI=1S/C30H32O6/c1-21(31)34-27-25(35-26-19-32-29(2,3)36-28(26)27)20-33-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-28H,19-20H2,1-3H3/t25-,26+,27+,28-/m1/s1.
What are the key properties of [(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate?
[(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 488.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 126968723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).