(1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol

C14H18O3 — CID 11160655

IUPAC(1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol
SMILESOc1c2c(c(O)c3c1CCC[C@@H]3O)CCCC2
InChIInChI=1S/C14H18O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h11,15-17H,1-7H2/t11-/m0/s1
InChIKeyZTYAQCAYUXPHQX-NSHDSACASA-N
MW234.29 g/mol
LogP2.35
Rot. Bonds

About (1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol

(1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol (PubChem CID 11160655) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol.

Molecular Properties

Compound Name(1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol
PubChem CID11160655
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol
SMILESOc1c2c(c(O)c3c1CCC[C@@H]3O)CCCC2
InChIInChI=1S/C14H18O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h11,15-17H,1-7H2/t11-/m0/s1
InChIKeyZTYAQCAYUXPHQX-NSHDSACASA-N
XLogP2.35
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.35
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 (1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol?
The IUPAC name of (1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol (CID 11160655) is (1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol.
What is the SMILES notation for (1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol?
The canonical SMILES for (1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol is Oc1c2c(c(O)c3c1CCC[C@@H]3O)CCCC2.
What is the InChIKey of (1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol?
The InChIKey is ZTYAQCAYUXPHQX-NSHDSACASA-N. The full InChI is InChI=1S/C14H18O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h11,15-17H,1-7H2/t11-/m0/s1.
What are the key properties of (1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol?
(1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol has a molecular weight of 234.29 g/mol, XLogP of 2.35, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol is sourced from PubChem (CID 11160655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).