2,3,6,7,10,11-hexahydrotriphenylene;hydrate

C18H20O — CID 175049581

IUPAC2,3,6,7,10,11-hexahydrotriphenylene;hydrate
SMILESC1=c2c3c(c4c(c2=CCC1)=CCCC=4)=CCCC=3.O
InChIInChI=1S/C18H18.H2O/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;/h7-12H,1-6H2;1H2
InChIKeyZIFPJEBTMNAEBN-UHFFFAOYSA-N
MW252.36 g/mol
LogP-1.07
Rot. Bonds

About 2,3,6,7,10,11-hexahydrotriphenylene;hydrate

2,3,6,7,10,11-hexahydrotriphenylene;hydrate (PubChem CID 175049581) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexahydrotriphenylene;hydrate.

Molecular Properties

Compound Name2,3,6,7,10,11-hexahydrotriphenylene;hydrate
PubChem CID175049581
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name2,3,6,7,10,11-hexahydrotriphenylene;hydrate
SMILESC1=c2c3c(c4c(c2=CCC1)=CCCC=4)=CCCC=3.O
InChIInChI=1S/C18H18.H2O/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;/h7-12H,1-6H2;1H2
InChIKeyZIFPJEBTMNAEBN-UHFFFAOYSA-N
XLogP-1.07
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexahydrotriphenylene;hydrate?
The IUPAC name of 2,3,6,7,10,11-hexahydrotriphenylene;hydrate (CID 175049581) is 2,3,6,7,10,11-hexahydrotriphenylene;hydrate.
What is the SMILES notation for 2,3,6,7,10,11-hexahydrotriphenylene;hydrate?
The canonical SMILES for 2,3,6,7,10,11-hexahydrotriphenylene;hydrate is C1=c2c3c(c4c(c2=CCC1)=CCCC=4)=CCCC=3.O.
What is the InChIKey of 2,3,6,7,10,11-hexahydrotriphenylene;hydrate?
The InChIKey is ZIFPJEBTMNAEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18.H2O/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;/h7-12H,1-6H2;1H2.
What are the key properties of 2,3,6,7,10,11-hexahydrotriphenylene;hydrate?
2,3,6,7,10,11-hexahydrotriphenylene;hydrate has a molecular weight of 252.36 g/mol, XLogP of -1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexahydrotriphenylene;hydrate is sourced from PubChem (CID 175049581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).