(10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid

C17H14O6 — CID 95790126

IUPAC(10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid
SMILESCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1[C@@]2(C)O
InChIInChI=1S/C17H14O6/c1-7-12-9(6-11(19)13(7)16(21)22)17(2,23)8-4-3-5-10(18)14(8)15(12)20/h3-6,18-19,23H,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyNBYCUUWXONETBY-QGZVFWFLSA-N
MW314.29 g/mol
LogP1.90
Rot. Bonds1

About (10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid

(10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid (PubChem CID 95790126) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is (10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name(10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid
PubChem CID95790126
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name(10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid
SMILESCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1[C@@]2(C)O
InChIInChI=1S/C17H14O6/c1-7-12-9(6-11(19)13(7)16(21)22)17(2,23)8-4-3-5-10(18)14(8)15(12)20/h3-6,18-19,23H,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyNBYCUUWXONETBY-QGZVFWFLSA-N
XLogP1.90
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid?
The IUPAC name of (10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid (CID 95790126) is (10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid.
What is the SMILES notation for (10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid?
The canonical SMILES for (10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid is Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1[C@@]2(C)O.
What is the InChIKey of (10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid?
The InChIKey is NBYCUUWXONETBY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14O6/c1-7-12-9(6-11(19)13(7)16(21)22)17(2,23)8-4-3-5-10(18)14(8)15(12)20/h3-6,18-19,23H,1-2H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid?
(10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 1.90, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-3,8,10-trihydroxy-1,10-dimethyl-9-oxoanthracene-2-carboxylic acid is sourced from PubChem (CID 95790126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).