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

C16H22O3 — CID 101446235

IUPAC(3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol
SMILESC=C[C@@H]1C[C@@H](O)C(C)(C)Oc2cc(C)c(OC)cc21
InChIInChI=1S/C16H22O3/c1-6-11-8-15(17)16(3,4)19-14-7-10(2)13(18-5)9-12(11)14/h6-7,9,11,15,17H,1,8H2,2-5H3/t11-,15-/m1/s1
InChIKeyWFBBBIROCMNTSE-IAQYHMDHSA-N
MW262.35 g/mol
LogP3.20
Rot. Bonds2

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

(3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol (PubChem CID 101446235) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol
PubChem CID101446235
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol
SMILESC=C[C@@H]1C[C@@H](O)C(C)(C)Oc2cc(C)c(OC)cc21
InChIInChI=1S/C16H22O3/c1-6-11-8-15(17)16(3,4)19-14-7-10(2)13(18-5)9-12(11)14/h6-7,9,11,15,17H,1,8H2,2-5H3/t11-,15-/m1/s1
InChIKeyWFBBBIROCMNTSE-IAQYHMDHSA-N
XLogP3.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromene-3,4-diol
CID 13422120
(3S,4R)-3-bromo-6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 14561850
(5R)-5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-7-ol
CID 164669935
8-methoxy-2,2,6,9-tetramethyl-5,6-dihydro-4H-1-benzoxocin-3-one
CID 11402783
(1S,9R)-1-ethenyl-4-methoxy-5,10,10-trimethyl-8,11-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 56957842
(1R,3S)-6-methoxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-2,3-dihydro-1H-indene
CID 25269693
(1R,3R)-6-methoxy-1,5-dimethyl-3-(2-methylprop-1-enyl)-2,3-dihydro-1H-indene
CID 102423808
6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 14334290
(1S)-1-[(2R,4R)-6-methoxy-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]ethanol
CID 56957518
(1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol
CID 164671819
6-methoxy-2,2-dimethyl-7-(methylamino)-3,4-dihydrochromen-3-ol
CID 78032660
(3S)-3-[(2R)-2-(2,5-dimethoxy-4-methylphenyl)but-3-enyl]-2,2-dimethyloxirane
CID 164671207

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol?
The IUPAC name of (3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol (CID 101446235) is (3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol.
What is the SMILES notation for (3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol?
The canonical SMILES for (3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol is C=C[C@@H]1C[C@@H](O)C(C)(C)Oc2cc(C)c(OC)cc21.
What is the InChIKey of (3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol?
The InChIKey is WFBBBIROCMNTSE-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H22O3/c1-6-11-8-15(17)16(3,4)19-14-7-10(2)13(18-5)9-12(11)14/h6-7,9,11,15,17H,1,8H2,2-5H3/t11-,15-/m1/s1.
What are the key properties of (3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol?
(3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol has a molecular weight of 262.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol is sourced from PubChem (CID 101446235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).