(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

C28H24N2O5 — CID 102248388

IUPAC(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
SMILESO=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]12
InChIInChI=1S/C28H24N2O5/c31-23-16-17-30-26-25(35-27(30)29-23)24(32)22(34-26)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/t22-,24-,25+,26-/m0/s1
InChIKeyNFHHXCWJWPCPQE-MNPUUQGPSA-N
MW468.51 g/mol
LogP3.27
Rot. Bonds6

About (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

(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 (PubChem CID 102248388) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102248388
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name(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
SMILESO=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]12
InChIInChI=1S/C28H24N2O5/c31-23-16-17-30-26-25(35-27(30)29-23)24(32)22(34-26)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/t22-,24-,25+,26-/m0/s1
InChIKeyNFHHXCWJWPCPQE-MNPUUQGPSA-N
XLogP3.27
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(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
(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
5-hydroxy-4-(trityloxymethyl)-7-oxa-3-selena-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 74966242
(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
(5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl 2,2-dimethylpropanoate
CID 545912
(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
(1R,9S,10R)-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 98478716
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22795074
[hydroxy-[[(2R,5S,6R)-5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 146173813
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 12718291
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163284979

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is NFHHXCWJWPCPQE-MNPUUQGPSA-N. The full InChI is InChI=1S/C28H24N2O5/c31-23-16-17-30-26-25(35-27(30)29-23)24(32)22(34-26)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/t22-,24-,25+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102248388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).