5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

C28H36N2O5 — CID 143942406

IUPAC5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)=CCC/C(C)=C/CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21
InChIInChI=1S/C28H36N2O5/c1-18(2)8-5-9-19(3)10-7-15-28(4,35)25(33)17-30-23-16-20(31)13-14-22(23)29-26-21(27(30)34)11-6-12-24(26)32/h6,8,10-14,16,25,29,31-33,35H,5,7,9,15,17H2,1-4H3/b19-10+
InChIKeyDBLCARRAWDDHAH-VXLYETTFSA-N
MW480.61 g/mol
LogP5.39
Rot. Bonds9

About 5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 143942406) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID143942406
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)=CCC/C(C)=C/CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21
InChIInChI=1S/C28H36N2O5/c1-18(2)8-5-9-19(3)10-7-15-28(4,35)25(33)17-30-23-16-20(31)13-14-22(23)29-26-21(27(30)34)11-6-12-24(26)32/h6,8,10-14,16,25,29,31-33,35H,5,7,9,15,17H2,1-4H3/b19-10+
InChIKeyDBLCARRAWDDHAH-VXLYETTFSA-N
XLogP5.39
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (CID 143942406) is 5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is CC(C)=CCC/C(C)=C/CCC(C)(O)C(O)CN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21.
What is the InChIKey of 5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is DBLCARRAWDDHAH-VXLYETTFSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18(2)8-5-9-19(3)10-7-15-28(4,35)25(33)17-30-23-16-20(31)13-14-22(23)29-26-21(27(30)34)11-6-12-24(26)32/h6,8,10-14,16,25,29,31-33,35H,5,7,9,15,17H2,1-4H3/b19-10+.
What are the key properties of 5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 480.61 g/mol, XLogP of 5.39, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6E)-2,3-dihydroxy-3,7,11-trimethyldodeca-6,10-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 143942406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).