(1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol

C15H17NO3 — CID 146239905

IUPAC(1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol
SMILESOC1OC2CCC1[C@]13CCO[C@]21Nc1ccccc13
InChIInChI=1S/C15H17NO3/c17-13-10-5-6-12(19-13)15-14(10,7-8-18-15)9-3-1-2-4-11(9)16-15/h1-4,10,12-13,16-17H,5-8H2/t10?,12?,13?,14-,15-/m1/s1
InChIKeySBYUCSAXIKQALF-UCQLIHANSA-N
MW259.30 g/mol
LogP1.59
Rot. Bonds

About (1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol

(1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol (PubChem CID 146239905) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is (1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol.

Molecular Properties

Compound Name(1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol
PubChem CID146239905
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name(1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol
SMILESOC1OC2CCC1[C@]13CCO[C@]21Nc1ccccc13
InChIInChI=1S/C15H17NO3/c17-13-10-5-6-12(19-13)15-14(10,7-8-18-15)9-3-1-2-4-11(9)16-15/h1-4,10,12-13,16-17H,5-8H2/t10?,12?,13?,14-,15-/m1/s1
InChIKeySBYUCSAXIKQALF-UCQLIHANSA-N
XLogP1.59
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol?
The IUPAC name of (1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol (CID 146239905) is (1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol.
What is the SMILES notation for (1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol?
The canonical SMILES for (1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol is OC1OC2CCC1[C@]13CCO[C@]21Nc1ccccc13.
What is the InChIKey of (1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol?
The InChIKey is SBYUCSAXIKQALF-UCQLIHANSA-N. The full InChI is InChI=1S/C15H17NO3/c17-13-10-5-6-12(19-13)15-14(10,7-8-18-15)9-3-1-2-4-11(9)16-15/h1-4,10,12-13,16-17H,5-8H2/t10?,12?,13?,14-,15-/m1/s1.
What are the key properties of (1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol?
(1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol has a molecular weight of 259.30 g/mol, XLogP of 1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11,16-dioxa-8-azapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-12-ol is sourced from PubChem (CID 146239905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).