4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol

C18H21NO3 — CID 10566061

IUPAC4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol
SMILESCC1=NC2(O)c3ccccc3C3=C(CCC(C)(C)O3)C2(O)C1
InChIInChI=1S/C18H21NO3/c1-11-10-17(20)14-8-9-16(2,3)22-15(14)12-6-4-5-7-13(12)18(17,21)19-11/h4-7,20-21H,8-10H2,1-3H3
InChIKeyNMMASRLIEKYEPJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.74
Rot. Bonds

About 4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol

4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol (PubChem CID 10566061) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol.

Molecular Properties

Compound Name4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol
PubChem CID10566061
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol
SMILESCC1=NC2(O)c3ccccc3C3=C(CCC(C)(C)O3)C2(O)C1
InChIInChI=1S/C18H21NO3/c1-11-10-17(20)14-8-9-16(2,3)22-15(14)12-6-4-5-7-13(12)18(17,21)19-11/h4-7,20-21H,8-10H2,1-3H3
InChIKeyNMMASRLIEKYEPJ-UHFFFAOYSA-N
XLogP2.74
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol?
The IUPAC name of 4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol (CID 10566061) is 4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol.
What is the SMILES notation for 4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol?
The canonical SMILES for 4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol is CC1=NC2(O)c3ccccc3C3=C(CCC(C)(C)O3)C2(O)C1.
What is the InChIKey of 4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol?
The InChIKey is NMMASRLIEKYEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-11-10-17(20)14-8-9-16(2,3)22-15(14)12-6-4-5-7-13(12)18(17,21)19-11/h4-7,20-21H,8-10H2,1-3H3.
What are the key properties of 4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol?
4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol has a molecular weight of 299.37 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,10-trimethyl-11-oxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7(12),13,15-pentaene-2,6-diol is sourced from PubChem (CID 10566061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).