(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol

C17H15F2NO3 — CID 126565094

IUPAC(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol
SMILESO[C@H]1[C@@H](O)COC[C@@H]1n1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C17H15F2NO3/c18-9-1-3-13-11(5-9)12-6-10(19)2-4-14(12)20(13)15-7-23-8-16(21)17(15)22/h1-6,15-17,21-22H,7-8H2/t15-,16-,17+/m0/s1
InChIKeyVNXVNYDGTPSBMT-YESZJQIVSA-N
MW319.31 g/mol
LogP2.37
Rot. Bonds1

About (3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol

(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol (PubChem CID 126565094) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is (3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol
PubChem CID126565094
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Name(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol
SMILESO[C@H]1[C@@H](O)COC[C@@H]1n1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C17H15F2NO3/c18-9-1-3-13-11(5-9)12-6-10(19)2-4-14(12)20(13)15-7-23-8-16(21)17(15)22/h1-6,15-17,21-22H,7-8H2/t15-,16-,17+/m0/s1
InChIKeyVNXVNYDGTPSBMT-YESZJQIVSA-N
XLogP2.37
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol?
The IUPAC name of (3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol (CID 126565094) is (3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol?
The canonical SMILES for (3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol is O[C@H]1[C@@H](O)COC[C@@H]1n1c2ccc(F)cc2c2cc(F)ccc21.
What is the InChIKey of (3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol?
The InChIKey is VNXVNYDGTPSBMT-YESZJQIVSA-N. The full InChI is InChI=1S/C17H15F2NO3/c18-9-1-3-13-11(5-9)12-6-10(19)2-4-14(12)20(13)15-7-23-8-16(21)17(15)22/h1-6,15-17,21-22H,7-8H2/t15-,16-,17+/m0/s1.
What are the key properties of (3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol?
(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol has a molecular weight of 319.31 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol is sourced from PubChem (CID 126565094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).