(5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol

C15H20O2 — CID 164669935

IUPAC(5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol
SMILESC=C[C@H]1CCC(C)(C)Oc2cc(C)c(O)cc21
InChIInChI=1S/C15H20O2/c1-5-11-6-7-15(3,4)17-14-8-10(2)13(16)9-12(11)14/h5,8-9,11,16H,1,6-7H2,2-4H3/t11-/m0/s1
InChIKeyFXRLVTNSFORIHD-NSHDSACASA-N
MW232.32 g/mol
LogP3.92
Rot. Bonds1

About (5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol

(5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol (PubChem CID 164669935) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol.

Molecular Properties

Compound Name(5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol
PubChem CID164669935
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol
SMILESC=C[C@H]1CCC(C)(C)Oc2cc(C)c(O)cc21
InChIInChI=1S/C15H20O2/c1-5-11-6-7-15(3,4)17-14-8-10(2)13(16)9-12(11)14/h5,8-9,11,16H,1,6-7H2,2-4H3/t11-/m0/s1
InChIKeyFXRLVTNSFORIHD-NSHDSACASA-N
XLogP3.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol?
The IUPAC name of (5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol (CID 164669935) is (5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol.
What is the SMILES notation for (5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol?
The canonical SMILES for (5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol is C=C[C@H]1CCC(C)(C)Oc2cc(C)c(O)cc21.
What is the InChIKey of (5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol?
The InChIKey is FXRLVTNSFORIHD-NSHDSACASA-N. The full InChI is InChI=1S/C15H20O2/c1-5-11-6-7-15(3,4)17-14-8-10(2)13(16)9-12(11)14/h5,8-9,11,16H,1,6-7H2,2-4H3/t11-/m0/s1.
What are the key properties of (5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol?
(5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol has a molecular weight of 232.32 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol is sourced from PubChem (CID 164669935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).