7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol

C21H34O3 — CID 123200545

IUPAC7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol
SMILESCCCCCC(O)CCC1CCc2cccc(O)c2CCCC1O
InChIInChI=1S/C21H34O3/c1-2-3-4-8-18(22)15-14-17-13-12-16-7-5-11-21(24)19(16)9-6-10-20(17)23/h5,7,11,17-18,20,22-24H,2-4,6,8-10,12-15H2,1H3
InChIKeyIFVOUJSZYVKLCD-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.36
Rot. Bonds7

About 7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol

7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol (PubChem CID 123200545) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol.

Molecular Properties

Compound Name7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol
PubChem CID123200545
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol
SMILESCCCCCC(O)CCC1CCc2cccc(O)c2CCCC1O
InChIInChI=1S/C21H34O3/c1-2-3-4-8-18(22)15-14-17-13-12-16-7-5-11-21(24)19(16)9-6-10-20(17)23/h5,7,11,17-18,20,22-24H,2-4,6,8-10,12-15H2,1H3
InChIKeyIFVOUJSZYVKLCD-UHFFFAOYSA-N
XLogP4.36
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol?
The IUPAC name of 7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol (CID 123200545) is 7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol.
What is the SMILES notation for 7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol?
The canonical SMILES for 7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol is CCCCCC(O)CCC1CCc2cccc(O)c2CCCC1O.
What is the InChIKey of 7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol?
The InChIKey is IFVOUJSZYVKLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-2-3-4-8-18(22)15-14-17-13-12-16-7-5-11-21(24)19(16)9-6-10-20(17)23/h5,7,11,17-18,20,22-24H,2-4,6,8-10,12-15H2,1H3.
What are the key properties of 7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol?
7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol has a molecular weight of 334.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxyoctyl)-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene-1,8-diol is sourced from PubChem (CID 123200545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).