(3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate

C21H23NO10 — CID 134822495

IUPAC(3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate
SMILESCC(=O)OC1CC2c3cc4c(c(O)c3C(=O)NC2C(OC(C)=O)C1OC(C)=O)OCCO4
InChIInChI=1S/C21H23NO10/c1-8(23)30-14-7-12-11-6-13-18(29-5-4-28-13)17(26)15(11)21(27)22-16(12)20(32-10(3)25)19(14)31-9(2)24/h6,12,14,16,19-20,26H,4-5,7H2,1-3H3,(H,22,27)
InChIKeyLULIDJBAPOZFSO-UHFFFAOYSA-N
MW449.41 g/mol
LogP0.56
Rot. Bonds3

About (3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate

(3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate (PubChem CID 134822495) has the molecular formula C21H23NO10 and a molecular weight of 449.41 g/mol. Its IUPAC name is (3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate
PubChem CID134822495
Molecular FormulaC21H23NO10
Molecular Weight449.41 g/mol
Exact Mass449.13
IUPAC Name(3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate
SMILESCC(=O)OC1CC2c3cc4c(c(O)c3C(=O)NC2C(OC(C)=O)C1OC(C)=O)OCCO4
InChIInChI=1S/C21H23NO10/c1-8(23)30-14-7-12-11-6-13-18(29-5-4-28-13)17(26)15(11)21(27)22-16(12)20(32-10(3)25)19(14)31-9(2)24/h6,12,14,16,19-20,26H,4-5,7H2,1-3H3,(H,22,27)
InChIKeyLULIDJBAPOZFSO-UHFFFAOYSA-N
XLogP0.56
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 15086290
(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
(1R,13R,14S,18R,19S)-9,19-dihydroxy-16-oxido-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 23250372
[(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
(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
[(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
(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
[(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-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate
CID 71533609
2,3,4,7-tetrahydroxy-1-(2-methylpropylamino)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 75092685
4-fluoro-N-(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)benzamide
CID 75090064
N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-fluorobenzamide
CID 45101284

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate?
The IUPAC name of (3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate (CID 134822495) is (3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate.
What is the SMILES notation for (3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate?
The canonical SMILES for (3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate is CC(=O)OC1CC2c3cc4c(c(O)c3C(=O)NC2C(OC(C)=O)C1OC(C)=O)OCCO4.
What is the InChIKey of (3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate?
The InChIKey is LULIDJBAPOZFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO10/c1-8(23)30-14-7-12-11-6-13-18(29-5-4-28-13)17(26)15(11)21(27)22-16(12)20(32-10(3)25)19(14)31-9(2)24/h6,12,14,16,19-20,26H,4-5,7H2,1-3H3,(H,22,27).
What are the key properties of (3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate?
(3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate has a molecular weight of 449.41 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-7-hydroxy-6-oxo-2,3,4,4a,5,9,10,12b-octahydro-1H-[1,4]dioxino[2,3-j]phenanthridin-2-yl) acetate is sourced from PubChem (CID 134822495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).