7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C21H15NO7 — CID 99994954

IUPAC7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCC(=O)c1ccc2c(c1O)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)CC(=O)O2
InChIInChI=1S/C21H15NO7/c1-9(23)11-2-3-15-19(20(11)25)12(6-18(24)29-15)13-4-10-5-16-17(28-8-27-16)7-14(10)22-21(13)26/h2-5,7,12,25H,6,8H2,1H3,(H,22,26)/t12-/m1/s1
InChIKeyMRRDYOQDKITMGR-GFCCVEGCSA-N
MW393.35 g/mol
LogP2.61
Rot. Bonds2

About 7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 99994954) has the molecular formula C21H15NO7 and a molecular weight of 393.35 g/mol. Its IUPAC name is 7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID99994954
Molecular FormulaC21H15NO7
Molecular Weight393.35 g/mol
Exact Mass393.08
IUPAC Name7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCC(=O)c1ccc2c(c1O)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)CC(=O)O2
InChIInChI=1S/C21H15NO7/c1-9(23)11-2-3-15-19(20(11)25)12(6-18(24)29-15)13-4-10-5-16-17(28-8-27-16)7-14(10)22-21(13)26/h2-5,7,12,25H,6,8H2,1H3,(H,22,26)/t12-/m1/s1
InChIKeyMRRDYOQDKITMGR-GFCCVEGCSA-N
XLogP2.61
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-acetyl-5-hydroxy-4-phenyl-3,4-dihydrochromen-2-one
CID 99991049
6-acetyl-4-(2,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 91636673
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 75491185
6-acetyl-5-hydroxy-4-(4-oxochromen-3-yl)-3,4-dihydrochromen-2-one
CID 91637202
7-methoxy-3-[(8R)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]-1H-quinolin-2-one
CID 99986944
(4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one
CID 99990961
(4S)-6,7-dimethyl-4-(2-oxo-1H-benzo[g]quinolin-3-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125431387
(4R)-6-acetyl-5-hydroxy-4-quinolin-6-yl-3,4-dihydrochromen-2-one
CID 99991768
6-acetyl-5-hydroxy-4-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-3,4-dihydrochromen-2-one
CID 91638420
(4S)-6,7-dimethyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125429718
(4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125430529
2-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)acetic acid
CID 82048474

Frequently Asked Questions

What is the IUPAC name of 7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 99994954) is 7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CC(=O)c1ccc2c(c1O)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)CC(=O)O2.
What is the InChIKey of 7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is MRRDYOQDKITMGR-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H15NO7/c1-9(23)11-2-3-15-19(20(11)25)12(6-18(24)29-15)13-4-10-5-16-17(28-8-27-16)7-14(10)22-21(13)26/h2-5,7,12,25H,6,8H2,1H3,(H,22,26)/t12-/m1/s1.
What are the key properties of 7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 393.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4S)-6-acetyl-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 99994954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).