5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

C28H24N2O4Se — CID 74966242

IUPAC5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESO=c1ccn2c(n1)OC1C(O)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[Se]C12
InChIInChI=1S/C28H24N2O4Se/c31-23-16-17-30-26-25(34-27(30)29-23)24(32)22(35-26)18-33-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26,32H,18H2
InChIKeyPLVFALYDHRSDBW-UHFFFAOYSA-N
MW531.47 g/mol
LogP3.38
Rot. Bonds6

About 5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (PubChem CID 74966242) has the molecular formula C28H24N2O4Se and a molecular weight of 531.47 g/mol. Its IUPAC name is 5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.

Molecular Properties

Compound Name5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
PubChem CID74966242
Molecular FormulaC28H24N2O4Se
Molecular Weight531.47 g/mol
Exact Mass532.09
IUPAC Name5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
SMILESO=c1ccn2c(n1)OC1C(O)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[Se]C12
InChIInChI=1S/C28H24N2O4Se/c31-23-16-17-30-26-25(34-27(30)29-23)24(32)22(35-26)18-33-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26,32H,18H2
InChIKeyPLVFALYDHRSDBW-UHFFFAOYSA-N
XLogP3.38
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 98478716
(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
(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
(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
1-[(2R,3S,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-[(Z)-2-hydroxyprop-1-enyl]pyrimidin-4-one
CID 135520332
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22795074
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163284979
(5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl acetate
CID 58834051
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 12718291

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The IUPAC name of 5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (CID 74966242) is 5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.
What is the SMILES notation for 5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The canonical SMILES for 5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is O=c1ccn2c(n1)OC1C(O)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[Se]C12.
What is the InChIKey of 5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
The InChIKey is PLVFALYDHRSDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4Se/c31-23-16-17-30-26-25(34-27(30)29-23)24(32)22(35-26)18-33-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26,32H,18H2.
What are the key properties of 5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?
5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one has a molecular weight of 531.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is sourced from PubChem (CID 74966242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).