(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C28H28O6 — CID 10837656

IUPAC(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]2[C@@H]([C@@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(=O)[C@H]2O1
InChIInChI=1S/C28H28O6/c1-27(2)33-24-23(32-26(30)25(24)34-27)22(29)18-31-28(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-25,29H,18H2,1-2H3/t22-,23+,24-,25-/m0/s1
InChIKeyIFWLWXDQCQOGAN-NDBXHCKUSA-N
MW460.53 g/mol
LogP3.80
Rot. Bonds7

About (3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 10837656) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is (3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID10837656
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]2[C@@H]([C@@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(=O)[C@H]2O1
InChIInChI=1S/C28H28O6/c1-27(2)33-24-23(32-26(30)25(24)34-27)22(29)18-31-28(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-25,29H,18H2,1-2H3/t22-,23+,24-,25-/m0/s1
InChIKeyIFWLWXDQCQOGAN-NDBXHCKUSA-N
XLogP3.80
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one with MolForge

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Related Compounds

(6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 58369294
(1R)-1-[(4R,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 132576023
1-[(4R,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 90414139
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 135009925
(1R)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 140502477
(3aR,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(trityloxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-one
CID 10837621
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 56954451
(2S)-2-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,N-diethyl-2-hydroxyacetamide
CID 134930888
(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 10884464
[(3aR,5R,6S,6aR)-5-(1-acetyloxy-2-trityloxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 22696391
(3aS,6R,6aS)-6-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11123689
(1R)-1-[(4R,5S)-5-[(Z)-2-chloro-2-(6-chloropyrimidin-4-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 134931381

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 10837656) is (3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC1(C)O[C@H]2[C@@H]([C@@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)OC(=O)[C@H]2O1.
What is the InChIKey of (3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is IFWLWXDQCQOGAN-NDBXHCKUSA-N. The full InChI is InChI=1S/C28H28O6/c1-27(2)33-24-23(32-26(30)25(24)34-27)22(29)18-31-28(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-25,29H,18H2,1-2H3/t22-,23+,24-,25-/m0/s1.
What are the key properties of (3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 460.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-6-[(1S)-1-hydroxy-2-trityloxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 10837656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).