(3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione

C18H22O3 — CID 135006723

IUPAC(3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESO=C1CC[C@]2(CCCc3ccccc3)C(=O)CC[C@]2(O)C1
InChIInChI=1S/C18H22O3/c19-15-8-11-17(16(20)9-12-18(17,21)13-15)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,21H,4,7-13H2/t17-,18+/m1/s1
InChIKeyMXSATRQQLYGLIP-MSOLQXFVSA-N
MW286.37 g/mol
LogP2.84
Rot. Bonds4

About (3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione

(3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione (PubChem CID 135006723) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione.

Molecular Properties

Compound Name(3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione
PubChem CID135006723
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESO=C1CC[C@]2(CCCc3ccccc3)C(=O)CC[C@]2(O)C1
InChIInChI=1S/C18H22O3/c19-15-8-11-17(16(20)9-12-18(17,21)13-15)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,21H,4,7-13H2/t17-,18+/m1/s1
InChIKeyMXSATRQQLYGLIP-MSOLQXFVSA-N
XLogP2.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
(1R,2S,3aR,7aR)-1-acetyl-2-(4-bromophenyl)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 101729191
(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,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The IUPAC name of (3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione (CID 135006723) is (3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione.
What is the SMILES notation for (3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The canonical SMILES for (3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione is O=C1CC[C@]2(CCCc3ccccc3)C(=O)CC[C@]2(O)C1.
What is the InChIKey of (3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The InChIKey is MXSATRQQLYGLIP-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H22O3/c19-15-8-11-17(16(20)9-12-18(17,21)13-15)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,21H,4,7-13H2/t17-,18+/m1/s1.
What are the key properties of (3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
(3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione has a molecular weight of 286.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione is sourced from PubChem (CID 135006723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).