1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol

C13H17NO2 — CID 69497671

IUPAC1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol
SMILESOC1=CC2=C3C(O)CCCC3NCC2C=C1
InChIInChI=1S/C13H17NO2/c15-9-5-4-8-7-14-11-2-1-3-12(16)13(11)10(8)6-9/h4-6,8,11-12,14-16H,1-3,7H2
InChIKeySLSXDMWBKKLFLM-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.43
Rot. Bonds

About 1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol

1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol (PubChem CID 69497671) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol
PubChem CID69497671
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol
SMILESOC1=CC2=C3C(O)CCCC3NCC2C=C1
InChIInChI=1S/C13H17NO2/c15-9-5-4-8-7-14-11-2-1-3-12(16)13(11)10(8)6-9/h4-6,8,11-12,14-16H,1-3,7H2
InChIKeySLSXDMWBKKLFLM-UHFFFAOYSA-N
XLogP1.43
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol?
The IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol (CID 69497671) is 1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol.
What is the SMILES notation for 1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol?
The canonical SMILES for 1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol is OC1=CC2=C3C(O)CCCC3NCC2C=C1.
What is the InChIKey of 1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol?
The InChIKey is SLSXDMWBKKLFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-9-5-4-8-7-14-11-2-1-3-12(16)13(11)10(8)6-9/h4-6,8,11-12,14-16H,1-3,7H2.
What are the key properties of 1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol?
1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol has a molecular weight of 219.28 g/mol, XLogP of 1.43, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,6a-octahydrophenanthridine-1,9-diol is sourced from PubChem (CID 69497671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).