2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene

C13H18O — CID 135121990

IUPAC2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene
SMILESC1=C2C=C3CCCCC3OC2CCC1
InChIInChI=1S/C13H18O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h5,9,12-13H,1-4,6-8H2
InChIKeyMCCDDWVKLKHKKQ-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.36
Rot. Bonds

About 2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene

2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene (PubChem CID 135121990) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene
PubChem CID135121990
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene
SMILESC1=C2C=C3CCCCC3OC2CCC1
InChIInChI=1S/C13H18O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h5,9,12-13H,1-4,6-8H2
InChIKeyMCCDDWVKLKHKKQ-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene?
The IUPAC name of 2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene (CID 135121990) is 2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene.
What is the SMILES notation for 2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene?
The canonical SMILES for 2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene is C1=C2C=C3CCCCC3OC2CCC1.
What is the InChIKey of 2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene?
The InChIKey is MCCDDWVKLKHKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h5,9,12-13H,1-4,6-8H2.
What are the key properties of 2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene?
2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene has a molecular weight of 190.29 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,10a-octahydro-1H-xanthene is sourced from PubChem (CID 135121990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).