1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene

C18H24 — CID 54146449

IUPAC1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene
SMILESC1=C2C3=CC=C4CCCCC4C3CCC2CCC1
InChIInChI=1S/C18H24/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h7,10,12-13,16,18H,1-6,8-9,11H2
InChIKeyOESCMXNUUMGAIU-UHFFFAOYSA-N
MW240.39 g/mol
LogP5.18
Rot. Bonds

About 1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene

1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene (PubChem CID 54146449) has the molecular formula C18H24 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene.

Molecular Properties

Compound Name1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene
PubChem CID54146449
Molecular FormulaC18H24
Molecular Weight240.39 g/mol
Exact Mass240.19
IUPAC Name1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene
SMILESC1=C2C3=CC=C4CCCCC4C3CCC2CCC1
InChIInChI=1S/C18H24/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h7,10,12-13,16,18H,1-6,8-9,11H2
InChIKeyOESCMXNUUMGAIU-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.39
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene?
The IUPAC name of 1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene (CID 54146449) is 1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene.
What is the SMILES notation for 1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene?
The canonical SMILES for 1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene is C1=C2C3=CC=C4CCCCC4C3CCC2CCC1.
What is the InChIKey of 1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene?
The InChIKey is OESCMXNUUMGAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h7,10,12-13,16,18H,1-6,8-9,11H2.
What are the key properties of 1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene?
1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene has a molecular weight of 240.39 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,4b,5,6,6a,7,8,9-dodecahydrochrysene is sourced from PubChem (CID 54146449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).