(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

C15H17NO8 — CID 53380920

IUPAC(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
SMILESO=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)[C@@H]2c2cc3c(c(O)c21)OCO3
InChIInChI=1S/C15H17NO8/c17-2-5-7-4-1-6-14(24-3-23-6)11(19)8(4)15(22)16-9(7)12(20)13(21)10(5)18/h1,5,7,9-10,12-13,17-21H,2-3H2,(H,16,22)/t5-,7+,9-,10+,12+,13-/m1/s1
InChIKeyNNHFFTNOMJEBKY-VUIPHVFMSA-N
MW339.30 g/mol
LogP-1.98
Rot. Bonds1

About (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

(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 (PubChem CID 53380920) has the molecular formula C15H17NO8 and a molecular weight of 339.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53380920
Molecular FormulaC15H17NO8
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name(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
SMILESO=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)[C@@H]2c2cc3c(c(O)c21)OCO3
InChIInChI=1S/C15H17NO8/c17-2-5-7-4-1-6-14(24-3-23-6)11(19)8(4)15(22)16-9(7)12(20)13(21)10(5)18/h1,5,7,9-10,12-13,17-21H,2-3H2,(H,16,22)/t5-,7+,9-,10+,12+,13-/m1/s1
InChIKeyNNHFFTNOMJEBKY-VUIPHVFMSA-N
XLogP-1.98
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)[C@@H]2c2cc3c(c(O)c21)OCO3.
What is the InChIKey of (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?
The InChIKey is NNHFFTNOMJEBKY-VUIPHVFMSA-N. The full InChI is InChI=1S/C15H17NO8/c17-2-5-7-4-1-6-14(24-3-23-6)11(19)8(4)15(22)16-9(7)12(20)13(21)10(5)18/h1,5,7,9-10,12-13,17-21H,2-3H2,(H,16,22)/t5-,7+,9-,10+,12+,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 339.30 g/mol, XLogP of -1.98, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53380920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).