(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

C24H33BO5 — CID 102346153

IUPAC(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)OB([C@@H]2CC[C@]3(C)C(=O)CCC[C@]3(O)[C@H]2C(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C24H33BO5/c1-21(2)22(3,4)30-25(29-21)17-13-15-23(5)18(26)12-9-14-24(23,28)19(17)20(27)16-10-7-6-8-11-16/h6-8,10-11,17,19,28H,9,12-15H2,1-5H3/t17-,19-,23-,24+/m1/s1
InChIKeyUFMLXRFTBLDXON-WRGFRKCQSA-N
MW412.34 g/mol
LogP4.23
Rot. Bonds3

About (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 102346153) has the molecular formula C24H33BO5 and a molecular weight of 412.34 g/mol. Its IUPAC name is (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID102346153
Molecular FormulaC24H33BO5
Molecular Weight412.34 g/mol
Exact Mass412.24
IUPAC Name(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)OB([C@@H]2CC[C@]3(C)C(=O)CCC[C@]3(O)[C@H]2C(=O)c2ccccc2)OC1(C)C
InChIInChI=1S/C24H33BO5/c1-21(2)22(3,4)30-25(29-21)17-13-15-23(5)18(26)12-9-14-24(23,28)19(17)20(27)16-10-7-6-8-11-16/h6-8,10-11,17,19,28H,9,12-15H2,1-5H3/t17-,19-,23-,24+/m1/s1
InChIKeyUFMLXRFTBLDXON-WRGFRKCQSA-N
XLogP4.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.23
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 (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 102346153) is (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is CC1(C)OB([C@@H]2CC[C@]3(C)C(=O)CCC[C@]3(O)[C@H]2C(=O)c2ccccc2)OC1(C)C.
What is the InChIKey of (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is UFMLXRFTBLDXON-WRGFRKCQSA-N. The full InChI is InChI=1S/C24H33BO5/c1-21(2)22(3,4)30-25(29-21)17-13-15-23(5)18(26)12-9-14-24(23,28)19(17)20(27)16-10-7-6-8-11-16/h6-8,10-11,17,19,28H,9,12-15H2,1-5H3/t17-,19-,23-,24+/m1/s1.
What are the key properties of (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 412.34 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6R,8aS)-5-benzoyl-4a-hydroxy-8a-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 102346153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).