(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

C31H34N2O5 — CID 12041155

IUPAC(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
SMILESC[C@@H]1N[C@]2(CNC1=O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C31H34N2O5/c1-21-27(34)32-20-30(33-21)25(36-28-26(30)37-29(2,3)38-28)19-35-31(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-26,28,33H,19-20H2,1-3H3,(H,32,34)/t21-,25+,26-,28+,30+/m0/s1
InChIKeyZEZBNTVSALFUDT-MGOYQEKLSA-N
MW514.62 g/mol
LogP3.72
Rot. Bonds6

About (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

(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 (PubChem CID 12041155) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID12041155
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name(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
SMILESC[C@@H]1N[C@]2(CNC1=O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C31H34N2O5/c1-21-27(34)32-20-30(33-21)25(36-28-26(30)37-29(2,3)38-28)19-35-31(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-26,28,33H,19-20H2,1-3H3,(H,32,34)/t21-,25+,26-,28+,30+/m0/s1
InChIKeyZEZBNTVSALFUDT-MGOYQEKLSA-N
XLogP3.72
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
[(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
(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,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
(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
(3aS,4R,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 14802943
(3aS,4S,6aR)-2,2-dimethyl-4-(trityloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 11292903
(2R,4S)-2-methyl-4-(trityloxymethyl)-1,3-dioxan-5-one
CID 102066270

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1N[C@]2(CNC1=O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is ZEZBNTVSALFUDT-MGOYQEKLSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-21-27(34)32-20-30(33-21)25(36-28-26(30)37-29(2,3)38-28)19-35-31(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-26,28,33H,19-20H2,1-3H3,(H,32,34)/t21-,25+,26-,28+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.62 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 12041155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).