(3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one

C15H22O4 — CID 162850231

IUPAC(3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one
SMILESC/C(=C\CO)[C@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2(C)OO1
InChIInChI=1S/C15H22O4/c1-10(6-8-16)11-9-12-14(2,3)13(17)5-7-15(12,4)19-18-11/h5-7,11-12,16H,8-9H2,1-4H3/b10-6+/t11-,12+,15-/m1/s1
InChIKeyNUNJRUBEEMMTJA-KSPQSVHFSA-N
MW266.34 g/mol
LogP2.19
Rot. Bonds2

About (3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one

(3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one (PubChem CID 162850231) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one.

Molecular Properties

Compound Name(3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one
PubChem CID162850231
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one
SMILESC/C(=C\CO)[C@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2(C)OO1
InChIInChI=1S/C15H22O4/c1-10(6-8-16)11-9-12-14(2,3)13(17)5-7-15(12,4)19-18-11/h5-7,11-12,16H,8-9H2,1-4H3/b10-6+/t11-,12+,15-/m1/s1
InChIKeyNUNJRUBEEMMTJA-KSPQSVHFSA-N
XLogP2.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one?
The IUPAC name of (3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one (CID 162850231) is (3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one.
What is the SMILES notation for (3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one?
The canonical SMILES for (3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one is C/C(=C\CO)[C@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2(C)OO1.
What is the InChIKey of (3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one?
The InChIKey is NUNJRUBEEMMTJA-KSPQSVHFSA-N. The full InChI is InChI=1S/C15H22O4/c1-10(6-8-16)11-9-12-14(2,3)13(17)5-7-15(12,4)19-18-11/h5-7,11-12,16H,8-9H2,1-4H3/b10-6+/t11-,12+,15-/m1/s1.
What are the key properties of (3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one?
(3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one has a molecular weight of 266.34 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,8aR)-3-[(E)-4-hydroxybut-2-en-2-yl]-5,5,8a-trimethyl-4,4a-dihydro-3H-1,2-benzodioxin-6-one is sourced from PubChem (CID 162850231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).