5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol

C16H22O3 — CID 586080

IUPAC5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol
SMILESCC1(C)CCCC2(O)Cc3c(O)ccc(O)c3CC12
InChIInChI=1S/C16H22O3/c1-15(2)6-3-7-16(19)9-11-10(8-14(15)16)12(17)4-5-13(11)18/h4-5,14,17-19H,3,6-9H2,1-2H3
InChIKeySTRGITGQLGORKH-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.75
Rot. Bonds

About 5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol

5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol (PubChem CID 586080) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol.

Molecular Properties

Compound Name5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol
PubChem CID586080
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol
SMILESCC1(C)CCCC2(O)Cc3c(O)ccc(O)c3CC12
InChIInChI=1S/C16H22O3/c1-15(2)6-3-7-16(19)9-11-10(8-14(15)16)12(17)4-5-13(11)18/h4-5,14,17-19H,3,6-9H2,1-2H3
InChIKeySTRGITGQLGORKH-UHFFFAOYSA-N
XLogP2.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol?
The IUPAC name of 5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol (CID 586080) is 5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol.
What is the SMILES notation for 5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol?
The canonical SMILES for 5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol is CC1(C)CCCC2(O)Cc3c(O)ccc(O)c3CC12.
What is the InChIKey of 5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol?
The InChIKey is STRGITGQLGORKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-15(2)6-3-7-16(19)9-11-10(8-14(15)16)12(17)4-5-13(11)18/h4-5,14,17-19H,3,6-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol?
5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol has a molecular weight of 262.35 g/mol, XLogP of 2.75, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6,7,8,9,10,10a-hexahydroanthracene-1,4,8a-triol is sourced from PubChem (CID 586080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).