1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol

C22H24O2 — CID 20978557

IUPAC1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol
SMILESCCC1(CC)c2ccc3c(ccc4cc(O)ccc43)c2CCC1O
InChIInChI=1S/C22H24O2/c1-3-22(4-2)20-11-9-17-16-8-6-15(23)13-14(16)5-7-18(17)19(20)10-12-21(22)24/h5-9,11,13,21,23-24H,3-4,10,12H2,1-2H3
InChIKeyKHDKTEOLTUKERB-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.06
Rot. Bonds2

About 1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol

1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol (PubChem CID 20978557) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol.

Molecular Properties

Compound Name1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol
PubChem CID20978557
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol
SMILESCCC1(CC)c2ccc3c(ccc4cc(O)ccc43)c2CCC1O
InChIInChI=1S/C22H24O2/c1-3-22(4-2)20-11-9-17-16-8-6-15(23)13-14(16)5-7-18(17)19(20)10-12-21(22)24/h5-9,11,13,21,23-24H,3-4,10,12H2,1-2H3
InChIKeyKHDKTEOLTUKERB-UHFFFAOYSA-N
XLogP5.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol?
The IUPAC name of 1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol (CID 20978557) is 1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol.
What is the SMILES notation for 1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol?
The canonical SMILES for 1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol is CCC1(CC)c2ccc3c(ccc4cc(O)ccc43)c2CCC1O.
What is the InChIKey of 1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol?
The InChIKey is KHDKTEOLTUKERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2/c1-3-22(4-2)20-11-9-17-16-8-6-15(23)13-14(16)5-7-18(17)19(20)10-12-21(22)24/h5-9,11,13,21,23-24H,3-4,10,12H2,1-2H3.
What are the key properties of 1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol?
1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol has a molecular weight of 320.43 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3,4-dihydro-2H-chrysene-2,8-diol is sourced from PubChem (CID 20978557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).