3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene

C22H28 — CID 6455192

IUPAC3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene
SMILESCc1cccc2c3c(ccc12)C1CC(C)(C)CCC1(C)CC3
InChIInChI=1S/C22H28/c1-15-6-5-7-17-16(15)8-9-19-18(17)10-11-22(4)13-12-21(2,3)14-20(19)22/h5-9,20H,10-14H2,1-4H3
InChIKeyXNUZTLDMVSWVBW-UHFFFAOYSA-N
MW292.47 g/mol
LogP6.39
Rot. Bonds

About 3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene

3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene (PubChem CID 6455192) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene.

Molecular Properties

Compound Name3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene
PubChem CID6455192
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene
SMILESCc1cccc2c3c(ccc12)C1CC(C)(C)CCC1(C)CC3
InChIInChI=1S/C22H28/c1-15-6-5-7-17-16(15)8-9-19-18(17)10-11-22(4)13-12-21(2,3)14-20(19)22/h5-9,20H,10-14H2,1-4H3
InChIKeyXNUZTLDMVSWVBW-UHFFFAOYSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene?
The IUPAC name of 3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene (CID 6455192) is 3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene.
What is the SMILES notation for 3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene?
The canonical SMILES for 3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene is Cc1cccc2c3c(ccc12)C1CC(C)(C)CCC1(C)CC3.
What is the InChIKey of 3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene?
The InChIKey is XNUZTLDMVSWVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28/c1-15-6-5-7-17-16(15)8-9-19-18(17)10-11-22(4)13-12-21(2,3)14-20(19)22/h5-9,20H,10-14H2,1-4H3.
What are the key properties of 3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene?
3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene has a molecular weight of 292.47 g/mol, XLogP of 6.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,12a-tetramethyl-1,2,4,4a,11,12-hexahydrochrysene is sourced from PubChem (CID 6455192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).