(2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

C14H13NO7 — CID 24888046

IUPAC(2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESO=C1N[C@H]2C(=C[C@@H](O)[C@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3
InChIInChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m1/s1
InChIKeyLZAZURSABQIKGB-AYYNGFQXSA-N
MW307.26 g/mol
LogP-1.29
Rot. Bonds

About (2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

(2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one (PubChem CID 24888046) has the molecular formula C14H13NO7 and a molecular weight of 307.26 g/mol. Its IUPAC name is (2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one.

Molecular Properties

Compound Name(2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
PubChem CID24888046
Molecular FormulaC14H13NO7
Molecular Weight307.26 g/mol
Exact Mass307.07
IUPAC Name(2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESO=C1N[C@H]2C(=C[C@@H](O)[C@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3
InChIInChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m1/s1
InChIKeyLZAZURSABQIKGB-AYYNGFQXSA-N
XLogP-1.29
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one with MolForge

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Related Compounds

2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one;2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 158914669
(2S,3R,4S)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 118701051
(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 25223780
[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 71231908
(1R,2R,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 154497155
(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 11120422
[(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 164831475
(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-1-(hydroxymethyl)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 53380920
(13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one
CID 11638509
[(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate
CID 24956563
(1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one
CID 11326827
[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]carbamic acid
CID 89477231

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The IUPAC name of (2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one (CID 24888046) is (2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one.
What is the SMILES notation for (2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The canonical SMILES for (2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one is O=C1N[C@H]2C(=C[C@@H](O)[C@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3.
What is the InChIKey of (2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The InChIKey is LZAZURSABQIKGB-AYYNGFQXSA-N. The full InChI is InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m1/s1.
What are the key properties of (2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
(2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one has a molecular weight of 307.26 g/mol, XLogP of -1.29, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one is sourced from PubChem (CID 24888046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).