(3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione

C19H22O5 — CID 101097100

IUPAC(3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione
SMILESCC1(C)C(=O)C2=C[C@@](C)(c3ccccc3)OO[C@]2(O)C(C)(C)C1=O
InChIInChI=1S/C19H22O5/c1-16(2)14(20)13-11-18(5,12-9-7-6-8-10-12)23-24-19(13,22)17(3,4)15(16)21/h6-11,22H,1-5H3/t18-,19-/m0/s1
InChIKeyNMNAWIWMTYDJOK-OALUTQOASA-N
MW330.38 g/mol
LogP2.68
Rot. Bonds1

About (3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione

(3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione (PubChem CID 101097100) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione.

Molecular Properties

Compound Name(3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione
PubChem CID101097100
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione
SMILESCC1(C)C(=O)C2=C[C@@](C)(c3ccccc3)OO[C@]2(O)C(C)(C)C1=O
InChIInChI=1S/C19H22O5/c1-16(2)14(20)13-11-18(5,12-9-7-6-8-10-12)23-24-19(13,22)17(3,4)15(16)21/h6-11,22H,1-5H3/t18-,19-/m0/s1
InChIKeyNMNAWIWMTYDJOK-OALUTQOASA-N
XLogP2.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione with MolForge

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Related Compounds

(3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione
CID 10925980
(1'R,3R,4'R,8aR)-8a-hydroxy-6,6,8,8-tetramethylspiro[1,2-benzodioxine-3,5'-bicyclo[2.2.1]hept-2-ene]-5,7-dione
CID 102483054
3-hydroxy-5-methyl-5-phenylfuran-2-one
CID 14661185
3-methyl-3-phenyloxolan-2-one
CID 15937425
(5R)-2,2,5-trimethyl-5-phenylfuran
CID 129396442
3-hydroxy-1-methyl-3-phenylazetidin-2-one
CID 12610933
2,2,3-trimethyl-1-phenylcyclopent-3-en-1-ol
CID 570712
(5R)-4-hydroxy-5-methyl-5-phenylfuran-2-one
CID 69070002
(3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione
CID 23630731
5-hydroxy-4,4-dimethyl-5-phenyloxolan-2-one;nitromethane
CID 158659767
4-hydroxy-2-methyl-3,4-diphenylcyclobut-2-en-1-one
CID 10444794
2,2-dimethyl-3-phenyloxetan-3-ol
CID 121217401

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione?
The IUPAC name of (3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione (CID 101097100) is (3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione.
What is the SMILES notation for (3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione?
The canonical SMILES for (3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione is CC1(C)C(=O)C2=C[C@@](C)(c3ccccc3)OO[C@]2(O)C(C)(C)C1=O.
What is the InChIKey of (3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione?
The InChIKey is NMNAWIWMTYDJOK-OALUTQOASA-N. The full InChI is InChI=1S/C19H22O5/c1-16(2)14(20)13-11-18(5,12-9-7-6-8-10-12)23-24-19(13,22)17(3,4)15(16)21/h6-11,22H,1-5H3/t18-,19-/m0/s1.
What are the key properties of (3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione?
(3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione has a molecular weight of 330.38 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-8a-hydroxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione is sourced from PubChem (CID 101097100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).