(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

C21H22NO9P — CID 88563030

IUPAC(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESCP(=O)(Oc1ccccc1)Oc1c2c(cc3c1C(=O)N[C@@H]1C3C[C@H](O)[C@@H](O)[C@H]1O)OCO2
InChIInChI=1S/C21H22NO9P/c1-32(27,30-10-5-3-2-4-6-10)31-20-15-11(8-14-19(20)29-9-28-14)12-7-13(23)17(24)18(25)16(12)22-21(15)26/h2-6,8,12-13,16-18,23-25H,7,9H2,1H3,(H,22,26)/t12?,13-,16+,17+,18-,32?/m0/s1
InChIKeyJDOZCBLLRHOSJO-ALWCAWCESA-N
MW463.38 g/mol
LogP1.38
Rot. Bonds4

About (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one (PubChem CID 88563030) has the molecular formula C21H22NO9P and a molecular weight of 463.38 g/mol. Its IUPAC name is (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one.

Molecular Properties

Compound Name(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
PubChem CID88563030
Molecular FormulaC21H22NO9P
Molecular Weight463.38 g/mol
Exact Mass463.10
IUPAC Name(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESCP(=O)(Oc1ccccc1)Oc1c2c(cc3c1C(=O)N[C@@H]1C3C[C@H](O)[C@@H](O)[C@H]1O)OCO2
InChIInChI=1S/C21H22NO9P/c1-32(27,30-10-5-3-2-4-6-10)31-20-15-11(8-14-19(20)29-9-28-14)12-7-13(23)17(24)18(25)16(12)22-21(15)26/h2-6,8,12-13,16-18,23-25H,7,9H2,1H3,(H,22,26)/t12?,13-,16+,17+,18-,32?/m0/s1
InChIKeyJDOZCBLLRHOSJO-ALWCAWCESA-N
XLogP1.38
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The IUPAC name of (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one (CID 88563030) is (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one.
What is the SMILES notation for (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The canonical SMILES for (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one is CP(=O)(Oc1ccccc1)Oc1c2c(cc3c1C(=O)N[C@@H]1C3C[C@H](O)[C@@H](O)[C@H]1O)OCO2.
What is the InChIKey of (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The InChIKey is JDOZCBLLRHOSJO-ALWCAWCESA-N. The full InChI is InChI=1S/C21H22NO9P/c1-32(27,30-10-5-3-2-4-6-10)31-20-15-11(8-14-19(20)29-9-28-14)12-7-13(23)17(24)18(25)16(12)22-21(15)26/h2-6,8,12-13,16-18,23-25H,7,9H2,1H3,(H,22,26)/t12?,13-,16+,17+,18-,32?/m0/s1.
What are the key properties of (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one has a molecular weight of 463.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[methyl(phenoxy)phosphoryl]oxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one is sourced from PubChem (CID 88563030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).