7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol

C24H34O3 — CID 138485830

IUPAC7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol
SMILESOCCCC(CC(CC(CO)CCO)c1ccccc1)C1=CC=CCC=C1
InChIInChI=1S/C24H34O3/c25-15-8-13-23(21-9-4-1-2-5-10-21)18-24(17-20(19-27)14-16-26)22-11-6-3-7-12-22/h1,3-7,9-12,20,23-27H,2,8,13-19H2
InChIKeyPDWRKGOSBPZFFY-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.37
Rot. Bonds12

About 7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol

7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol (PubChem CID 138485830) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol.

Molecular Properties

Compound Name7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol
PubChem CID138485830
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol
SMILESOCCCC(CC(CC(CO)CCO)c1ccccc1)C1=CC=CCC=C1
InChIInChI=1S/C24H34O3/c25-15-8-13-23(21-9-4-1-2-5-10-21)18-24(17-20(19-27)14-16-26)22-11-6-3-7-12-22/h1,3-7,9-12,20,23-27H,2,8,13-19H2
InChIKeyPDWRKGOSBPZFFY-UHFFFAOYSA-N
XLogP4.37
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol?
The IUPAC name of 7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol (CID 138485830) is 7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol.
What is the SMILES notation for 7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol?
The canonical SMILES for 7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol is OCCCC(CC(CC(CO)CCO)c1ccccc1)C1=CC=CCC=C1.
What is the InChIKey of 7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol?
The InChIKey is PDWRKGOSBPZFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3/c25-15-8-13-23(21-9-4-1-2-5-10-21)18-24(17-20(19-27)14-16-26)22-11-6-3-7-12-22/h1,3-7,9-12,20,23-27H,2,8,13-19H2.
What are the key properties of 7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol?
7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol has a molecular weight of 370.53 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohepta-1,3,6-trien-1-yl-3-(hydroxymethyl)-5-phenyldecane-1,10-diol is sourced from PubChem (CID 138485830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).