2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione

C19H18O3 — CID 15939777

IUPAC2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione
SMILESCc1c(CC[C@@H](C)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18O3/c1-11(20)7-8-13-9-10-16-17(12(13)2)19(22)15-6-4-3-5-14(15)18(16)21/h3-6,9-11,20H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyIFOVHKGWNIARGG-LLVKDONJSA-N
MW294.35 g/mol
LogP3.08
Rot. Bonds3

About 2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione

2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione (PubChem CID 15939777) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione.

Molecular Properties

Compound Name2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione
PubChem CID15939777
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione
SMILESCc1c(CC[C@@H](C)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18O3/c1-11(20)7-8-13-9-10-16-17(12(13)2)19(22)15-6-4-3-5-14(15)18(16)21/h3-6,9-11,20H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyIFOVHKGWNIARGG-LLVKDONJSA-N
XLogP3.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-Methylanthraquinone
CID 6773
2-Ethylanthraquinone
CID 6772
2-tert-Butylanthraquinone
CID 66532
2-tert-Amylanthraquinone
CID 122909
Anigorufone
CID 636472
Bms-181156
CID 445576
2-(4-Methyl-3-pentenyl)anthraquinone
CID 317256
gamma-Oxo-1-pyrenebutyric acid
CID 82011
7-Oxodehydroabietic acid
CID 29212
4-Hydroxysaprothoquinone
CID 5325817
2-(Hydroxymethyl)anthraquinone
CID 87014
Salvicine
CID 10359290

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione?
The IUPAC name of 2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione (CID 15939777) is 2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione.
What is the SMILES notation for 2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione?
The canonical SMILES for 2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione is Cc1c(CC[C@@H](C)O)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione?
The InChIKey is IFOVHKGWNIARGG-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18O3/c1-11(20)7-8-13-9-10-16-17(12(13)2)19(22)15-6-4-3-5-14(15)18(16)21/h3-6,9-11,20H,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione?
2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione has a molecular weight of 294.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxybutyl]-1-methylanthracene-9,10-dione is sourced from PubChem (CID 15939777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).