(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one

C22H29BO5 — CID 154718471

IUPAC(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESCC1(C)OB([C@@H]2C[C@]3(C)C(=O)CC[C@]3(O)[C@H]2C(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C22H29BO5/c1-19(2)20(3,4)28-23(27-19)15-13-21(5)16(24)11-12-22(21,26)17(15)18(25)14-9-7-6-8-10-14/h6-10,15,17,26H,11-13H2,1-5H3/t15-,17-,21-,22+/m1/s1
InChIKeyQDQWETMUBSETCP-VIDZHXABSA-N
MW384.28 g/mol
LogP3.45
Rot. Bonds3

About (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one

(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one (PubChem CID 154718471) has the molecular formula C22H29BO5 and a molecular weight of 384.28 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one
PubChem CID154718471
Molecular FormulaC22H29BO5
Molecular Weight384.28 g/mol
Exact Mass384.21
IUPAC Name(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESCC1(C)OB([C@@H]2C[C@]3(C)C(=O)CC[C@]3(O)[C@H]2C(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C22H29BO5/c1-19(2)20(3,4)28-23(27-19)15-13-21(5)16(24)11-12-22(21,26)17(15)18(25)14-9-7-6-8-10-14/h6-10,15,17,26H,11-13H2,1-5H3/t15-,17-,21-,22+/m1/s1
InChIKeyQDQWETMUBSETCP-VIDZHXABSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one (CID 154718471) is (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one is CC1(C)OB([C@@H]2C[C@]3(C)C(=O)CC[C@]3(O)[C@H]2C(=O)c2ccccc2)OC1(C)C.
What is the InChIKey of (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The InChIKey is QDQWETMUBSETCP-VIDZHXABSA-N. The full InChI is InChI=1S/C22H29BO5/c1-19(2)20(3,4)28-23(27-19)15-13-21(5)16(24)11-12-22(21,26)17(15)18(25)14-9-7-6-8-10-14/h6-10,15,17,26H,11-13H2,1-5H3/t15-,17-,21-,22+/m1/s1.
What are the key properties of (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one?
(3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one has a molecular weight of 384.28 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 154718471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).