(3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol

C15H20O3 — CID 134835574

IUPAC(3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol
SMILESC=C[C@@H]1C[C@@H](O)C(C)(C)Oc2cc(C)c(O)cc21
InChIInChI=1S/C15H20O3/c1-5-10-7-14(17)15(3,4)18-13-6-9(2)12(16)8-11(10)13/h5-6,8,10,14,16-17H,1,7H2,2-4H3/t10-,14-/m1/s1
InChIKeyDYXGWEYZDXILMS-QMTHXVAHSA-N
MW248.32 g/mol
LogP2.89
Rot. Bonds1

About (3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol

(3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol (PubChem CID 134835574) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol.

Molecular Properties

Compound Name(3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol
PubChem CID134835574
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol
SMILESC=C[C@@H]1C[C@@H](O)C(C)(C)Oc2cc(C)c(O)cc21
InChIInChI=1S/C15H20O3/c1-5-10-7-14(17)15(3,4)18-13-6-9(2)12(16)8-11(10)13/h5-6,8,10,14,16-17H,1,7H2,2-4H3/t10-,14-/m1/s1
InChIKeyDYXGWEYZDXILMS-QMTHXVAHSA-N
XLogP2.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol?
The IUPAC name of (3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol (CID 134835574) is (3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol.
What is the SMILES notation for (3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol?
The canonical SMILES for (3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol is C=C[C@@H]1C[C@@H](O)C(C)(C)Oc2cc(C)c(O)cc21.
What is the InChIKey of (3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol?
The InChIKey is DYXGWEYZDXILMS-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-10-7-14(17)15(3,4)18-13-6-9(2)12(16)8-11(10)13/h5-6,8,10,14,16-17H,1,7H2,2-4H3/t10-,14-/m1/s1.
What are the key properties of (3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol?
(3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol has a molecular weight of 248.32 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol is sourced from PubChem (CID 134835574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).