(2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate

C17H19NO8 — CID 75152173

IUPAC(2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate
SMILESCC(=O)OCC1C(O)C(O)C(O)C2NC(=O)c3cc4c(cc3C12)OCO4
InChIInChI=1S/C17H19NO8/c1-6(19)24-4-9-12-7-2-10-11(26-5-25-10)3-8(7)17(23)18-13(12)15(21)16(22)14(9)20/h2-3,9,12-16,20-22H,4-5H2,1H3,(H,18,23)
InChIKeyASVASFWQENXDAM-UHFFFAOYSA-N
MW365.34 g/mol
LogP-1.11
Rot. Bonds2

About (2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate

(2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate (PubChem CID 75152173) has the molecular formula C17H19NO8 and a molecular weight of 365.34 g/mol. Its IUPAC name is (2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate.

Molecular Properties

Compound Name(2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate
PubChem CID75152173
Molecular FormulaC17H19NO8
Molecular Weight365.34 g/mol
Exact Mass365.11
IUPAC Name(2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate
SMILESCC(=O)OCC1C(O)C(O)C(O)C2NC(=O)c3cc4c(cc3C12)OCO4
InChIInChI=1S/C17H19NO8/c1-6(19)24-4-9-12-7-2-10-11(26-5-25-10)3-8(7)17(23)18-13(12)15(21)16(22)14(9)20/h2-3,9,12-16,20-22H,4-5H2,1H3,(H,18,23)
InChIKeyASVASFWQENXDAM-UHFFFAOYSA-N
XLogP-1.11
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylate
CID 24777968
[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 56951274
[(1S,2S,3R,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]methyl benzoate
CID 71533609
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828
(2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde
CID 89049953
[(2S,3S,4aS,11bR)-3-acetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 102015672
(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
(3R,4S,4aR,11bS)-3,4-dihydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 101486708
[(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate
CID 70883333
(1R,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-2,4(8),9-trien-11-one
CID 11624130
(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
(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl) 3-hydroxybutanoate
CID 85141237

Frequently Asked Questions

What is the IUPAC name of (2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate?
The IUPAC name of (2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate (CID 75152173) is (2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate.
What is the SMILES notation for (2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate?
The canonical SMILES for (2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate is CC(=O)OCC1C(O)C(O)C(O)C2NC(=O)c3cc4c(cc3C12)OCO4.
What is the InChIKey of (2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate?
The InChIKey is ASVASFWQENXDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO8/c1-6(19)24-4-9-12-7-2-10-11(26-5-25-10)3-8(7)17(23)18-13(12)15(21)16(22)14(9)20/h2-3,9,12-16,20-22H,4-5H2,1H3,(H,18,23).
What are the key properties of (2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate?
(2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate has a molecular weight of 365.34 g/mol, XLogP of -1.11, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate is sourced from PubChem (CID 75152173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).