(9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid

C18H18O3 — CID 125463675

IUPAC(9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid
SMILESCc1ccc(C(C)C)c2c1[C@@H](C(=O)O)c1ccccc1O2
InChIInChI=1S/C18H18O3/c1-10(2)12-9-8-11(3)15-16(18(19)20)13-6-4-5-7-14(13)21-17(12)15/h4-10,16H,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyYVWHQYLKWSASPI-INIZCTEOSA-N
MW282.34 g/mol
LogP4.44
Rot. Bonds2

About (9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid

(9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid (PubChem CID 125463675) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid.

Molecular Properties

Compound Name(9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid
PubChem CID125463675
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid
SMILESCc1ccc(C(C)C)c2c1[C@@H](C(=O)O)c1ccccc1O2
InChIInChI=1S/C18H18O3/c1-10(2)12-9-8-11(3)15-16(18(19)20)13-6-4-5-7-14(13)21-17(12)15/h4-10,16H,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyYVWHQYLKWSASPI-INIZCTEOSA-N
XLogP4.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-methyl-6-propan-2-ylphenyl)-9H-xanthene-9-carboxamide
CID 1312260
2,3-dimethyl-9H-xanthene-9-carboxylic acid
CID 139807013
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
N-(2-propan-2-ylphenyl)-9H-xanthene-9-carboxamide
CID 742969
1-chloro-9H-xanthene-9-carboxylic acid
CID 54410254
2-methyl-1-(9H-xanthen-9-yl)propan-1-one
CID 79299133
1-(fluoromethyl)-9H-xanthene-9-carboxylic acid
CID 141434757
2-hydroxyethyl-methyl-di(propan-2-yl)azanium;9H-xanthene-9-carboxylic acid;hydrobromide
CID 174851967
3-methyl-2-(9H-xanthen-9-yl)butanoic acid
CID 135032145
3-hydroxy-9H-xanthene-9-carboxylic acid
CID 22117056
4-chloro-N-[2,6-di(propan-2-yl)phenyl]-1-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
CID 18998473
N-(4-propan-2-ylphenyl)-9H-xanthene-9-carboxamide
CID 743802

Frequently Asked Questions

What is the IUPAC name of (9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid?
The IUPAC name of (9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid (CID 125463675) is (9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid.
What is the SMILES notation for (9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid?
The canonical SMILES for (9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid is Cc1ccc(C(C)C)c2c1[C@@H](C(=O)O)c1ccccc1O2.
What is the InChIKey of (9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid?
The InChIKey is YVWHQYLKWSASPI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18O3/c1-10(2)12-9-8-11(3)15-16(18(19)20)13-6-4-5-7-14(13)21-17(12)15/h4-10,16H,1-3H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid?
(9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-1-methyl-4-propan-2-yl-9H-xanthene-9-carboxylic acid is sourced from PubChem (CID 125463675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).