10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one

C18H17NO6 — CID 153364571

IUPAC10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one
SMILESO=C1/C(=N\C(CO)(CO)CO)c2cc(O)ccc2-c2ccc(O)cc21
InChIInChI=1S/C18H17NO6/c20-7-18(8-21,9-22)19-16-14-5-10(23)1-3-12(14)13-4-2-11(24)6-15(13)17(16)25/h1-6,20-24H,7-9H2/b19-16-
InChIKeyFKGLEVWWYOVYAV-MNDPQUGUSA-N
MW343.33 g/mol
LogP0.47
Rot. Bonds4

About 10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one

10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one (PubChem CID 153364571) has the molecular formula C18H17NO6 and a molecular weight of 343.33 g/mol. Its IUPAC name is 10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one.

Molecular Properties

Compound Name10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one
PubChem CID153364571
Molecular FormulaC18H17NO6
Molecular Weight343.33 g/mol
Exact Mass343.11
IUPAC Name10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one
SMILESO=C1/C(=N\C(CO)(CO)CO)c2cc(O)ccc2-c2ccc(O)cc21
InChIInChI=1S/C18H17NO6/c20-7-18(8-21,9-22)19-16-14-5-10(23)1-3-12(14)13-4-2-11(24)6-15(13)17(16)25/h1-6,20-24H,7-9H2/b19-16-
InChIKeyFKGLEVWWYOVYAV-MNDPQUGUSA-N
XLogP0.47
TPSA130.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one?
The IUPAC name of 10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one (CID 153364571) is 10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one.
What is the SMILES notation for 10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one?
The canonical SMILES for 10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one is O=C1/C(=N\C(CO)(CO)CO)c2cc(O)ccc2-c2ccc(O)cc21.
What is the InChIKey of 10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one?
The InChIKey is FKGLEVWWYOVYAV-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H17NO6/c20-7-18(8-21,9-22)19-16-14-5-10(23)1-3-12(14)13-4-2-11(24)6-15(13)17(16)25/h1-6,20-24H,7-9H2/b19-16-.
What are the key properties of 10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one?
10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one has a molecular weight of 343.33 g/mol, XLogP of 0.47, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imino-2,7-dihydroxyphenanthren-9-one is sourced from PubChem (CID 153364571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).