methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate

C24H17NO8 — CID 99994063

IUPACmethyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
SMILESCOC(=O)C[C@H](C1=C(O)c2ccccc2C(=O)C1=O)c1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C24H17NO8/c1-31-19(26)8-14(20-21(27)12-4-2-3-5-13(12)22(28)23(20)29)15-6-11-7-17-18(33-10-32-17)9-16(11)25-24(15)30/h2-7,9,14,27H,8,10H2,1H3,(H,25,30)/t14-/m0/s1
InChIKeyCLDNMMAQHQCHHB-AWEZNQCLSA-N
MW447.40 g/mol
LogP2.64
Rot. Bonds4

About methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate

methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate (PubChem CID 99994063) has the molecular formula C24H17NO8 and a molecular weight of 447.40 g/mol. Its IUPAC name is methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
PubChem CID99994063
Molecular FormulaC24H17NO8
Molecular Weight447.40 g/mol
Exact Mass447.10
IUPAC Namemethyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
SMILESCOC(=O)C[C@H](C1=C(O)c2ccccc2C(=O)C1=O)c1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C24H17NO8/c1-31-19(26)8-14(20-21(27)12-4-2-3-5-13(12)22(28)23(20)29)15-6-11-7-17-18(33-10-32-17)9-16(11)25-24(15)30/h2-7,9,14,27H,8,10H2,1H3,(H,25,30)/t14-/m0/s1
InChIKeyCLDNMMAQHQCHHB-AWEZNQCLSA-N
XLogP2.64
TPSA131.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 91638048
methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 99994785
methyl (3R)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 136676601
methyl 3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 135639646
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 97423920
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 124917508
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684
methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate
CID 99990609
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 91636507
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 124917544
2-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)acetic acid
CID 82048474
methyl (3R)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(2-oxo-1H-quinolin-3-yl)propanoate
CID 95860230

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate?
The IUPAC name of methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate (CID 99994063) is methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate is COC(=O)C[C@H](C1=C(O)c2ccccc2C(=O)C1=O)c1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate?
The InChIKey is CLDNMMAQHQCHHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H17NO8/c1-31-19(26)8-14(20-21(27)12-4-2-3-5-13(12)22(28)23(20)29)15-6-11-7-17-18(33-10-32-17)9-16(11)25-24(15)30/h2-7,9,14,27H,8,10H2,1H3,(H,25,30)/t14-/m0/s1.
What are the key properties of methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate?
methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate has a molecular weight of 447.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate is sourced from PubChem (CID 99994063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).