(6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene

C28H34N4O2 — CID 139054795

IUPAC(6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
SMILESCC1=C[C@]2(C)ON=C(c3c(C)cc(C)cc3C)N2N2C(c3c(C)cc(C)cc3C)=NO[C@@H]1[C@@H]2C
InChIInChI=1S/C28H34N4O2/c1-15-10-17(3)23(18(4)11-15)26-29-33-25-21(7)14-28(9)32(31(26)22(25)8)27(30-34-28)24-19(5)12-16(2)13-20(24)6/h10-14,22,25H,1-9H3/t22-,25-,28-/m0/s1
InChIKeyKTFXSFJYVWWCQF-ULNCZQIZSA-N
MW458.61 g/mol
LogP5.57
Rot. Bonds2

About (6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene

(6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene (PubChem CID 139054795) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene.

Molecular Properties

Compound Name(6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
PubChem CID139054795
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name(6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
SMILESCC1=C[C@]2(C)ON=C(c3c(C)cc(C)cc3C)N2N2C(c3c(C)cc(C)cc3C)=NO[C@@H]1[C@@H]2C
InChIInChI=1S/C28H34N4O2/c1-15-10-17(3)23(18(4)11-15)26-29-33-25-21(7)14-28(9)32(31(26)22(25)8)27(30-34-28)24-19(5)12-16(2)13-20(24)6/h10-14,22,25H,1-9H3/t22-,25-,28-/m0/s1
InChIKeyKTFXSFJYVWWCQF-ULNCZQIZSA-N
XLogP5.57
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene with MolForge

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Related Compounds

6,8-Dimethyl-3,13-bis(2,4,6-trimethylphenyl)-5,11-dioxa-1,2,4,12-tetrazatricyclo[8.3.0.02,6]trideca-3,7,12-triene
CID 10026498
(6S,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 139054794
6,8-Dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetraazatricyclo[7.3.1.0^{2,6}]trideca-3,7,11-triene
CID 45934547
6,8,13-Trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetraazatricyclo[7.3.1.0^{2,6}]trideca-3,7,11-triene
CID 45934548
(6R,9S,13R)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162812454
(6R,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162812455
(6R,9R,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162812456
(6R,9R,13R)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162812457
(6R,9S)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162813806
(6S,9R)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162813807
(6R,9R)-6,8-dimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene
CID 162813808

Frequently Asked Questions

What is the IUPAC name of (6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene?
The IUPAC name of (6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene (CID 139054795) is (6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene.
What is the SMILES notation for (6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene?
The canonical SMILES for (6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene is CC1=C[C@]2(C)ON=C(c3c(C)cc(C)cc3C)N2N2C(c3c(C)cc(C)cc3C)=NO[C@@H]1[C@@H]2C.
What is the InChIKey of (6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene?
The InChIKey is KTFXSFJYVWWCQF-ULNCZQIZSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-15-10-17(3)23(18(4)11-15)26-29-33-25-21(7)14-28(9)32(31(26)22(25)8)27(30-34-28)24-19(5)12-16(2)13-20(24)6/h10-14,22,25H,1-9H3/t22-,25-,28-/m0/s1.
What are the key properties of (6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene?
(6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene has a molecular weight of 458.61 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,13S)-6,8,13-trimethyl-3,12-bis(2,4,6-trimethylphenyl)-5,10-dioxa-1,2,4,11-tetrazatricyclo[7.3.1.02,6]trideca-3,7,11-triene is sourced from PubChem (CID 139054795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).