(3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one

C30H32N2O5 — CID 101173104

IUPAC(3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one
SMILESCC1(C)O[C@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@]3(CNC(=O)CN3)[C@H]2O1
InChIInChI=1S/C30H32N2O5/c1-28(2)36-26-27(37-28)35-24(29(26)20-31-25(33)18-32-29)19-34-30(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24,26-27,32H,18-20H2,1-2H3,(H,31,33)/t24-,26+,27-,29-/m1/s1
InChIKeySMHHPRHAIMGWEG-SQCBCDKRSA-N
MW500.60 g/mol
LogP3.33
Rot. Bonds6

About (3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one

(3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one (PubChem CID 101173104) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one
PubChem CID101173104
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name(3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one
SMILESCC1(C)O[C@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@]3(CNC(=O)CN3)[C@H]2O1
InChIInChI=1S/C30H32N2O5/c1-28(2)36-26-27(37-28)35-24(29(26)20-31-25(33)18-32-29)19-34-30(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24,26-27,32H,18-20H2,1-2H3,(H,31,33)/t24-,26+,27-,29-/m1/s1
InChIKeySMHHPRHAIMGWEG-SQCBCDKRSA-N
XLogP3.33
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one with MolForge

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Related Compounds

(3'S,3aR,5S,6R,6aR)-2,2,3'-trimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one
CID 12041155
(3aR,5R,6S,6aR)-6-ethoxy-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 25178586
[(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
(2R,3R)-2-(iodomethyl)-2-methyl-3-(trityloxymethyl)oxirane
CID 102467326
(3aR,5R,6R)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 155766260
(3aS,4R,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 14802943
(4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one
CID 23244633
(3aR,5R,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11016185
2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
CID 18716197
(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
(3aS,4S,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 11292903
[(Z)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]ethenyl]-dimethyl-phenylsilane
CID 100924495

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one?
The IUPAC name of (3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one (CID 101173104) is (3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one.
What is the SMILES notation for (3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one?
The canonical SMILES for (3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one is CC1(C)O[C@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@]3(CNC(=O)CN3)[C@H]2O1.
What is the InChIKey of (3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one?
The InChIKey is SMHHPRHAIMGWEG-SQCBCDKRSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-28(2)36-26-27(37-28)35-24(29(26)20-31-25(33)18-32-29)19-34-30(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24,26-27,32H,18-20H2,1-2H3,(H,31,33)/t24-,26+,27-,29-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one?
(3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one has a molecular weight of 500.60 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-2,2-dimethyl-5-(trityloxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-piperazine]-2'-one is sourced from PubChem (CID 101173104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).