(2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid

C16H14O6 — CID 161333112

IUPAC(2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid
SMILESCC1=CC(=O)c2cc(C(=O)C[C@@H](CO)C(=O)O)ccc2C1=O
InChIInChI=1S/C16H14O6/c1-8-4-14(19)12-5-9(2-3-11(12)15(8)20)13(18)6-10(7-17)16(21)22/h2-5,10,17H,6-7H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyUYVNLRLCMBAZKN-JTQLQIEISA-N
MW302.28 g/mol
LogP1.28
Rot. Bonds5

About (2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid

(2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid (PubChem CID 161333112) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid
PubChem CID161333112
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name(2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid
SMILESCC1=CC(=O)c2cc(C(=O)C[C@@H](CO)C(=O)O)ccc2C1=O
InChIInChI=1S/C16H14O6/c1-8-4-14(19)12-5-9(2-3-11(12)15(8)20)13(18)6-10(7-17)16(21)22/h2-5,10,17H,6-7H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyUYVNLRLCMBAZKN-JTQLQIEISA-N
XLogP1.28
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

methyl 6-methyl-5,8-dioxonaphthalene-2-carboxylate
CID 12772824
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
4-[(3S)-3-carboxyhexanoyl]benzoic acid
CID 125465911
potassium;iodo-bis(sulfanylidene)-sulfidosulfinothioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane;6-methyl-5,8-dioxo-N-prop-2-ynylnaphthalene-2-carboxamide
CID 160621322
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
2-methylnaphthalene-1,4-dione;methyl propanoate
CID 68918389
2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 139887967
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid
CID 139730460
2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 101200992
2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
CID 104823190
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid (CID 161333112) is (2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid is CC1=CC(=O)c2cc(C(=O)C[C@@H](CO)C(=O)O)ccc2C1=O.
What is the InChIKey of (2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid?
The InChIKey is UYVNLRLCMBAZKN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14O6/c1-8-4-14(19)12-5-9(2-3-11(12)15(8)20)13(18)6-10(7-17)16(21)22/h2-5,10,17H,6-7H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid?
(2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid has a molecular weight of 302.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-4-(6-methyl-5,8-dioxonaphthalen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 161333112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).