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

C16H17NO8 — CID 24777968

IUPACmethyl (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
SMILESCOC(=O)[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3cc4c(cc3[C@H]21)OCO4
InChIInChI=1S/C16H17NO8/c1-23-16(22)10-9-5-2-7-8(25-4-24-7)3-6(5)15(21)17-11(9)13(19)14(20)12(10)18/h2-3,9-14,18-20H,4H2,1H3,(H,17,21)/t9-,10+,11+,12-,13-,14+/m0/s1
InChIKeyCKERSBMTLFIOCX-ZSOGLFGHSA-N
MW351.31 g/mol
LogP-1.50
Rot. Bonds1

About 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

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 (PubChem CID 24777968) has the molecular formula C16H17NO8 and a molecular weight of 351.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID24777968
Molecular FormulaC16H17NO8
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3cc4c(cc3[C@H]21)OCO4
InChIInChI=1S/C16H17NO8/c1-23-16(22)10-9-5-2-7-8(25-4-24-7)3-6(5)15(21)17-11(9)13(19)14(20)12(10)18/h2-3,9-14,18-20H,4H2,1H3,(H,17,21)/t9-,10+,11+,12-,13-,14+/m0/s1
InChIKeyCKERSBMTLFIOCX-ZSOGLFGHSA-N
XLogP-1.50
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

(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
[(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
dimethyl (10R)-4,6-dioxatetracyclo[7.4.0.03,7.010,13]trideca-1,3(7),8-triene-11,12-dicarboxylate
CID 70986389
(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
(3R,4S,4aR,11bS)-3,4-dihydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 101486708
dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
CID 10804569
(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
[(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
[(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
(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
(2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one
CID 101410712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3cc4c(cc3[C@H]21)OCO4.
What is the InChIKey of 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?
The InChIKey is CKERSBMTLFIOCX-ZSOGLFGHSA-N. The full InChI is InChI=1S/C16H17NO8/c1-23-16(22)10-9-5-2-7-8(25-4-24-7)3-6(5)15(21)17-11(9)13(19)14(20)12(10)18/h2-3,9-14,18-20H,4H2,1H3,(H,17,21)/t9-,10+,11+,12-,13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 351.31 g/mol, XLogP of -1.50, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24777968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).