(3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione

C18H22O3 — CID 102575747

IUPAC(3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESCc1cccc(C)c1C[C@]12CCC(=O)C[C@@]1(O)CCC2=O
InChIInChI=1S/C18H22O3/c1-12-4-3-5-13(2)15(12)11-17-8-6-14(19)10-18(17,21)9-7-16(17)20/h3-5,21H,6-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyYVYORQKQCWNTGQ-ROUUACIJSA-N
MW286.37 g/mol
LogP2.68
Rot. Bonds2

About (3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione

(3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione (PubChem CID 102575747) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
PubChem CID102575747
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESCc1cccc(C)c1C[C@]12CCC(=O)C[C@@]1(O)CCC2=O
InChIInChI=1S/C18H22O3/c1-12-4-3-5-13(2)15(12)11-17-8-6-14(19)10-18(17,21)9-7-16(17)20/h3-5,21H,6-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyYVYORQKQCWNTGQ-ROUUACIJSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135007186
4-Benzoyl-3a-hydroxy-7a-methyl-5-propyl-octahydro-inden-1-one
CID 102483126
(4aR,9aR)-4a-hydroxy-9a-methyl-2,3,4,9-tetrahydrofluoren-1-one
CID 164852830
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
(3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 24970471
S-[(4-tert-butylphenyl)methyl] (3aR,4R,7aR)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroindene-4-carbothioate
CID 60169825
S-[(2,4,6-trimethylphenyl)methyl] (3aR,4R,7aR)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroindene-4-carbothioate
CID 60170033
S-benzyl (1R,3aR,7aR)-7a-hydroxy-3a-methyl-4-oxo-1,2,3,5,6,7-hexahydroindene-1-carbothioate
CID 60170105
S-benzyl (3aR,4R,7aR)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroindene-4-carbothioate
CID 60171094
(1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
CID 71696963
(3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 101239827
(3aR,4R,5S,7aR)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 101729464

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The IUPAC name of (3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione (CID 102575747) is (3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione.
What is the SMILES notation for (3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The canonical SMILES for (3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione is Cc1cccc(C)c1C[C@]12CCC(=O)C[C@@]1(O)CCC2=O.
What is the InChIKey of (3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The InChIKey is YVYORQKQCWNTGQ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H22O3/c1-12-4-3-5-13(2)15(12)11-17-8-6-14(19)10-18(17,21)9-7-16(17)20/h3-5,21H,6-11H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
(3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione has a molecular weight of 286.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione is sourced from PubChem (CID 102575747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).