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

C20H24O5 — CID 10925980

IUPAC(3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione
SMILESCO[C@]12OO[C@](C)(c3ccccc3)C=C1C(=O)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C20H24O5/c1-17(2)15(21)14-12-19(5,13-10-8-7-9-11-13)24-25-20(14,23-6)18(3,4)16(17)22/h7-12H,1-6H3/t19-,20-/m0/s1
InChIKeyXXCCODNTXINNFD-PMACEKPBSA-N
MW344.41 g/mol
LogP3.34
Rot. Bonds2

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

(3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione (PubChem CID 10925980) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione.

Molecular Properties

Compound Name(3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione
PubChem CID10925980
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione
SMILESCO[C@]12OO[C@](C)(c3ccccc3)C=C1C(=O)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C20H24O5/c1-17(2)15(21)14-12-19(5,13-10-8-7-9-11-13)24-25-20(14,23-6)18(3,4)16(17)22/h7-12H,1-6H3/t19-,20-/m0/s1
InChIKeyXXCCODNTXINNFD-PMACEKPBSA-N
XLogP3.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione?
The IUPAC name of (3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione (CID 10925980) is (3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione.
What is the SMILES notation for (3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione?
The canonical SMILES for (3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione is CO[C@]12OO[C@](C)(c3ccccc3)C=C1C(=O)C(C)(C)C(=O)C2(C)C.
What is the InChIKey of (3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione?
The InChIKey is XXCCODNTXINNFD-PMACEKPBSA-N. The full InChI is InChI=1S/C20H24O5/c1-17(2)15(21)14-12-19(5,13-10-8-7-9-11-13)24-25-20(14,23-6)18(3,4)16(17)22/h7-12H,1-6H3/t19-,20-/m0/s1.
What are the key properties of (3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione?
(3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione has a molecular weight of 344.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-8a-methoxy-3,6,6,8,8-pentamethyl-3-phenyl-1,2-benzodioxine-5,7-dione is sourced from PubChem (CID 10925980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).