(3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

C33H28O7 — CID 56934692

IUPAC(3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
SMILESC[C@](O)(CC(=O)O)Cc1ccc2c(c1OCc1ccccc1)C(=O)c1cccc(OCc3ccccc3)c1C2=O
InChIInChI=1S/C33H28O7/c1-33(38,18-27(34)35)17-23-15-16-25-29(32(23)40-20-22-11-6-3-7-12-22)31(37)24-13-8-14-26(28(24)30(25)36)39-19-21-9-4-2-5-10-21/h2-16,38H,17-20H2,1H3,(H,34,35)/t33-/m1/s1
InChIKeyVUHKMGDFQICEBX-MGBGTMOVSA-N
MW536.58 g/mol
LogP5.39
Rot. Bonds10

About (3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

(3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (PubChem CID 56934692) has the molecular formula C33H28O7 and a molecular weight of 536.58 g/mol. Its IUPAC name is (3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
PubChem CID56934692
Molecular FormulaC33H28O7
Molecular Weight536.58 g/mol
Exact Mass536.18
IUPAC Name(3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
SMILESC[C@](O)(CC(=O)O)Cc1ccc2c(c1OCc1ccccc1)C(=O)c1cccc(OCc3ccccc3)c1C2=O
InChIInChI=1S/C33H28O7/c1-33(38,18-27(34)35)17-23-15-16-25-29(32(23)40-20-22-11-6-3-7-12-22)31(37)24-13-8-14-26(28(24)30(25)36)39-19-21-9-4-2-5-10-21/h2-16,38H,17-20H2,1H3,(H,34,35)/t33-/m1/s1
InChIKeyVUHKMGDFQICEBX-MGBGTMOVSA-N
XLogP5.39
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid with MolForge

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Related Compounds

2-(2-methylprop-2-enyl)-1,5-bis(phenylmethoxy)anthracene-9,10-dione
CID 56934567
11-(9,10-dioxo-1-phenylmethoxyanthracen-2-yl)undecanoic acid
CID 11071107
bis(1-acetyl-5-hydroxyanthracene-9,10-dione);1-acetyl-5-phenylmethoxyanthracene-9,10-dione
CID 160936105
9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
CID 150017860
2-(2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 14519888
1,5-bis[(4-carbazol-9-ylphenyl)methoxy]anthracene-9,10-dione
CID 102129273
2-phenyl-3-phenylmethoxybenzoic acid
CID 174811177
[4-[4-[4-[(9-oxofluoren-1-yl)oxymethyl]phenyl]phenoxy]phenyl] acetate
CID 69197131
4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192799
2-[2-chloro-4-(2-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516188
2-amino-2-methyl-3-(2-phenylmethoxyphenyl)propanamide;methanesulfonic acid
CID 174338786
2-methyl-2-(2-oxo-3-phenylmethoxy-1-pyridinyl)propanoic acid
CID 82143396

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of (3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (CID 56934692) is (3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for (3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for (3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is C[C@](O)(CC(=O)O)Cc1ccc2c(c1OCc1ccccc1)C(=O)c1cccc(OCc3ccccc3)c1C2=O.
What is the InChIKey of (3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is VUHKMGDFQICEBX-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H28O7/c1-33(38,18-27(34)35)17-23-15-16-25-29(32(23)40-20-22-11-6-3-7-12-22)31(37)24-13-8-14-26(28(24)30(25)36)39-19-21-9-4-2-5-10-21/h2-16,38H,17-20H2,1H3,(H,34,35)/t33-/m1/s1.
What are the key properties of (3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
(3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 536.58 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 56934692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).