(4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione

C20H20O3 — CID 57400936

IUPAC(4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione
SMILESC[C@]1(CO)CCC[C@@H]2c3cc4c(cc3C=C[C@H]21)C(=O)C=CC4=O
InChIInChI=1S/C20H20O3/c1-20(11-21)8-2-3-13-14-10-16-15(18(22)6-7-19(16)23)9-12(14)4-5-17(13)20/h4-7,9-10,13,17,21H,2-3,8,11H2,1H3/t13-,17-,20-/m1/s1
InChIKeyYSDRXIHONJGJIN-YXKFXFPPSA-N
MW308.38 g/mol
LogP3.53
Rot. Bonds1

About (4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione

(4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione (PubChem CID 57400936) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione.

Molecular Properties

Compound Name(4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione
PubChem CID57400936
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione
SMILESC[C@]1(CO)CCC[C@@H]2c3cc4c(cc3C=C[C@H]21)C(=O)C=CC4=O
InChIInChI=1S/C20H20O3/c1-20(11-21)8-2-3-13-14-10-16-15(18(22)6-7-19(16)23)9-12(14)4-5-17(13)20/h4-7,9-10,13,17,21H,2-3,8,11H2,1H3/t13-,17-,20-/m1/s1
InChIKeyYSDRXIHONJGJIN-YXKFXFPPSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione?
The IUPAC name of (4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione (CID 57400936) is (4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione.
What is the SMILES notation for (4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione?
The canonical SMILES for (4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione is C[C@]1(CO)CCC[C@@H]2c3cc4c(cc3C=C[C@H]21)C(=O)C=CC4=O.
What is the InChIKey of (4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione?
The InChIKey is YSDRXIHONJGJIN-YXKFXFPPSA-N. The full InChI is InChI=1S/C20H20O3/c1-20(11-21)8-2-3-13-14-10-16-15(18(22)6-7-19(16)23)9-12(14)4-5-17(13)20/h4-7,9-10,13,17,21H,2-3,8,11H2,1H3/t13-,17-,20-/m1/s1.
What are the key properties of (4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione?
(4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione has a molecular weight of 308.38 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,12bS)-4-(hydroxymethyl)-4-methyl-2,3,4a,12b-tetrahydro-1H-benzo[a]anthracene-8,11-dione is sourced from PubChem (CID 57400936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).