[3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate

C30H36N2O5 — CID 10346020

IUPAC[3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate
SMILESCC(=O)Oc1cc(O)cc2c1Nc1c(O)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H36N2O5/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-32-25-17-23(34)18-27(37-22(5)33)29(25)31-28-24(30(32)36)13-8-14-26(28)35/h8-9,11,13-15,17-18,31,34-35H,6-7,10,12,16H2,1-5H3/b20-11+,21-15+
InChIKeyIKFXOJXAOQWGQW-JAGDBARYSA-N
MW504.63 g/mol
LogP7.15
Rot. Bonds9

About [3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate

[3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate (PubChem CID 10346020) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is [3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate.

Molecular Properties

Compound Name[3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate
PubChem CID10346020
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Name[3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate
SMILESCC(=O)Oc1cc(O)cc2c1Nc1c(O)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H36N2O5/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-32-25-17-23(34)18-27(37-22(5)33)29(25)31-28-24(30(32)36)13-8-14-26(28)35/h8-9,11,13-15,17-18,31,34-35H,6-7,10,12,16H2,1-5H3/b20-11+,21-15+
InChIKeyIKFXOJXAOQWGQW-JAGDBARYSA-N
XLogP7.15
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.15
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate?
The IUPAC name of [3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate (CID 10346020) is [3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate.
What is the SMILES notation for [3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate?
The canonical SMILES for [3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate is CC(=O)Oc1cc(O)cc2c1Nc1c(O)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate?
The InChIKey is IKFXOJXAOQWGQW-JAGDBARYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-32-25-17-23(34)18-27(37-22(5)33)29(25)31-28-24(30(32)36)13-8-14-26(28)35/h8-9,11,13-15,17-18,31,34-35H,6-7,10,12,16H2,1-5H3/b20-11+,21-15+.
What are the key properties of [3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate?
[3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate has a molecular weight of 504.63 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,10-dihydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-1-yl] acetate is sourced from PubChem (CID 10346020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).