(1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

C28H24N2O4 — CID 98478716

IUPAC(1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
SMILESO=c1ccn2c(n1)O[C@H]1C[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2O4/c31-25-16-17-30-26-18-23(34-27(30)29-25)24(33-26)19-32-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2/t23-,24+,26+/m0/s1
InChIKeyMUDQONRXMZQBNP-BFLUCZKCSA-N
MW452.51 g/mol
LogP4.30
Rot. Bonds6

About (1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

(1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one (PubChem CID 98478716) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is (1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one.

Molecular Properties

Compound Name(1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
PubChem CID98478716
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name(1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
SMILESO=c1ccn2c(n1)O[C@H]1C[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2O4/c31-25-16-17-30-26-18-23(34-27(30)29-25)24(33-26)19-32-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2/t23-,24+,26+/m0/s1
InChIKeyMUDQONRXMZQBNP-BFLUCZKCSA-N
XLogP4.30
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one with MolForge

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Related Compounds

(1R,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 174115398
(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 169436556
5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 618321
(2S,4S,5S,6R)-5-hydroxy-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 102248388
(1R,9R,10R)-10-(hydroxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 10932713
(2R,4R,5R,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 10010701
4-amino-1-[(2R,4S,5S)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 51471204
(1S,9R,11R,12R)-11-(trityloxymethyl)-2,10,13-trioxa-4,8-diazatetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-5,14-dione
CID 11113917
(2R,4R,5R,6R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 15693464
5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 74966242
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one
CID 101072596
(2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 14375718

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
The IUPAC name of (1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one (CID 98478716) is (1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one.
What is the SMILES notation for (1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
The canonical SMILES for (1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one is O=c1ccn2c(n1)O[C@H]1C[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
The InChIKey is MUDQONRXMZQBNP-BFLUCZKCSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-25-16-17-30-26-18-23(34-27(30)29-25)24(33-26)19-32-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2/t23-,24+,26+/m0/s1.
What are the key properties of (1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?
(1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one has a molecular weight of 452.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one is sourced from PubChem (CID 98478716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).