[1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol

C16H16O3 — CID 117060782

IUPAC[1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol
SMILESOCc1cccc2c1Oc1c(CO)cccc1CC2
InChIInChI=1S/C16H16O3/c17-9-13-5-1-3-11-7-8-12-4-2-6-14(10-18)16(12)19-15(11)13/h1-6,17-18H,7-10H2
InChIKeyBIXSFRGLRCJQPG-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.56
Rot. Bonds2

About [1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol

[1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol (PubChem CID 117060782) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is [1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol.

Molecular Properties

Compound Name[1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol
PubChem CID117060782
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name[1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol
SMILESOCc1cccc2c1Oc1c(CO)cccc1CC2
InChIInChI=1S/C16H16O3/c17-9-13-5-1-3-11-7-8-12-4-2-6-14(10-18)16(12)19-15(11)13/h1-6,17-18H,7-10H2
InChIKeyBIXSFRGLRCJQPG-UHFFFAOYSA-N
XLogP2.56
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol?
The IUPAC name of [1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol (CID 117060782) is [1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol.
What is the SMILES notation for [1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol?
The canonical SMILES for [1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol is OCc1cccc2c1Oc1c(CO)cccc1CC2.
What is the InChIKey of [1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol?
The InChIKey is BIXSFRGLRCJQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c17-9-13-5-1-3-11-7-8-12-4-2-6-14(10-18)16(12)19-15(11)13/h1-6,17-18H,7-10H2.
What are the key properties of [1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol?
[1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol has a molecular weight of 256.30 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzoxepin-10-yl]methanol is sourced from PubChem (CID 117060782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).