(1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione

C31H23NO4 — CID 102275857

IUPAC(1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione
SMILESO=C1OC(=O)[C@]23[C@@H]4C=C[C@@H](O4)[C@]12[C@H]1C=C[C@@H]3N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H23NO4/c33-27-29-23-16-17-24(30(29,28(34)36-27)26-19-18-25(29)35-26)32(23)31(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,23-26H/t23-,24+,25-,26+,29-,30+
InChIKeyKYUFPCALHGFSGQ-PLZLTHRPSA-N
MW473.53 g/mol
LogP3.99
Rot. Bonds4

About (1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione

(1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione (PubChem CID 102275857) has the molecular formula C31H23NO4 and a molecular weight of 473.53 g/mol. Its IUPAC name is (1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione.

Molecular Properties

Compound Name(1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione
PubChem CID102275857
Molecular FormulaC31H23NO4
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC Name(1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione
SMILESO=C1OC(=O)[C@]23[C@@H]4C=C[C@@H](O4)[C@]12[C@H]1C=C[C@@H]3N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H23NO4/c33-27-29-23-16-17-24(30(29,28(34)36-27)26-19-18-25(29)35-26)32(23)31(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,23-26H/t23-,24+,25-,26+,29-,30+
InChIKeyKYUFPCALHGFSGQ-PLZLTHRPSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione
CID 10641844
(2S)-4-oxo-1-tritylpyrrolidine-2-carboxylic acid
CID 69352190
(2R,3S)-3-methyl-1-tritylaziridine-2-carboxylic acid
CID 87794852
(6R,7S)-6,7-diphenyl-5,8-dioxaspiro[2.6]nonane-4,9-dione
CID 139042269
(4R)-4-(difluoromethyl)-3-trityl-1,3-oxazolidine-2-carbaldehyde
CID 174941319
(4R)-2-oxo-3-trityl-1,3-oxazolidine-4-carboxylic acid
CID 146572104
1-tritylazetidine-3-carboxylic acid
CID 53445406
(1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione
CID 10672236
(1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
CID 10598495
trityl hypobromite
CID 21394946
(1S,7S,8R,9S,10R,11R)-9,10-dibromo-8-fluoro-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98556041
methyl (2S,3R)-3-methyl-1-tritylaziridine-2-carboxylate
CID 24865488

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione?
The IUPAC name of (1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione (CID 102275857) is (1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione.
What is the SMILES notation for (1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione?
The canonical SMILES for (1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione is O=C1OC(=O)[C@]23[C@@H]4C=C[C@@H](O4)[C@]12[C@H]1C=C[C@@H]3N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione?
The InChIKey is KYUFPCALHGFSGQ-PLZLTHRPSA-N. The full InChI is InChI=1S/C31H23NO4/c33-27-29-23-16-17-24(30(29,28(34)36-27)26-19-18-25(29)35-26)32(23)31(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,23-26H/t23-,24+,25-,26+,29-,30+.
What are the key properties of (1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione?
(1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione has a molecular weight of 473.53 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione is sourced from PubChem (CID 102275857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).