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

C22H29BO5 — CID 102575749

IUPAC(3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESCC1(C)OB(c2ccc(C[C@]34CCC(=O)C[C@@]3(O)CCC4=O)cc2)OC1(C)C
InChIInChI=1S/C22H29BO5/c1-19(2)20(3,4)28-23(27-19)16-7-5-15(6-8-16)13-21-11-9-17(24)14-22(21,26)12-10-18(21)25/h5-8,26H,9-14H2,1-4H3/t21-,22-/m0/s1
InChIKeyVPYLMVWFUDPRMW-VXKWHMMOSA-N
MW384.28 g/mol
LogP2.36
Rot. Bonds3

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

(3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione (PubChem CID 102575749) has the molecular formula C22H29BO5 and a molecular weight of 384.28 g/mol. Its IUPAC name is (3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
PubChem CID102575749
Molecular FormulaC22H29BO5
Molecular Weight384.28 g/mol
Exact Mass384.21
IUPAC Name(3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESCC1(C)OB(c2ccc(C[C@]34CCC(=O)C[C@@]3(O)CCC4=O)cc2)OC1(C)C
InChIInChI=1S/C22H29BO5/c1-19(2)20(3,4)28-23(27-19)16-7-5-15(6-8-16)13-21-11-9-17(24)14-22(21,26)12-10-18(21)25/h5-8,26H,9-14H2,1-4H3/t21-,22-/m0/s1
InChIKeyVPYLMVWFUDPRMW-VXKWHMMOSA-N
XLogP2.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-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
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
(3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 101239827
(3aS,4S,5R,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5,6,7-hexahydroinden-1-one
CID 102346156
(3aS,7aR)-7a-benzyl-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575745
(3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575747
(3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135006503
(3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135006723
(1S,2R,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5,6,7-hexahydroinden-4-one
CID 154712083
(3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11851208
1'-hydroxy-1'-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,4'-cyclohexane]-2-one
CID 58154288
4-Benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 5251886

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The IUPAC name of (3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione (CID 102575749) is (3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione.
What is the SMILES notation for (3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The canonical SMILES for (3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione is CC1(C)OB(c2ccc(C[C@]34CCC(=O)C[C@@]3(O)CCC4=O)cc2)OC1(C)C.
What is the InChIKey of (3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The InChIKey is VPYLMVWFUDPRMW-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H29BO5/c1-19(2)20(3,4)28-23(27-19)16-7-5-15(6-8-16)13-21-11-9-17(24)14-22(21,26)12-10-18(21)25/h5-8,26H,9-14H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of (3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
(3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione has a molecular weight of 384.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione is sourced from PubChem (CID 102575749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).