(5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C15H22O2 — CID 79014175

IUPAC(5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCCC(C)(C)c1ccc2c(c1)[C@@H](O)CCCO2
InChIInChI=1S/C15H22O2/c1-4-15(2,3)11-7-8-14-12(10-11)13(16)6-5-9-17-14/h7-8,10,13,16H,4-6,9H2,1-3H3/t13-/m0/s1
InChIKeyIAXUPCJMFNPFQM-ZDUSSCGKSA-N
MW234.34 g/mol
LogP3.58
Rot. Bonds2

About (5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

(5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 79014175) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name(5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID79014175
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCCC(C)(C)c1ccc2c(c1)[C@@H](O)CCCO2
InChIInChI=1S/C15H22O2/c1-4-15(2,3)11-7-8-14-12(10-11)13(16)6-5-9-17-14/h7-8,10,13,16H,4-6,9H2,1-3H3/t13-/m0/s1
InChIKeyIAXUPCJMFNPFQM-ZDUSSCGKSA-N
XLogP3.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of (5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 79014175) is (5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for (5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for (5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is CCC(C)(C)c1ccc2c(c1)[C@@H](O)CCCO2.
What is the InChIKey of (5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is IAXUPCJMFNPFQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-15(2,3)11-7-8-14-12(10-11)13(16)6-5-9-17-14/h7-8,10,13,16H,4-6,9H2,1-3H3/t13-/m0/s1.
What are the key properties of (5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
(5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 234.34 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 79014175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).