(4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione

C21H22O4 — CID 122179141

IUPAC(4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione
SMILESC[C@]1(CO)CCC[C@]2(C)c3cc4c(cc3C(=O)C[C@@H]12)C(=O)C=CC4=O
InChIInChI=1S/C21H22O4/c1-20(11-22)6-3-7-21(2)15-9-13-12(16(23)4-5-17(13)24)8-14(15)18(25)10-19(20)21/h4-5,8-9,19,22H,3,6-7,10-11H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyPCQUPBXXGWSGMS-PWRODBHTSA-N
MW338.40 g/mol
LogP3.26
Rot. Bonds1

About (4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione

(4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione (PubChem CID 122179141) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione.

Molecular Properties

Compound Name(4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione
PubChem CID122179141
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione
SMILESC[C@]1(CO)CCC[C@]2(C)c3cc4c(cc3C(=O)C[C@@H]12)C(=O)C=CC4=O
InChIInChI=1S/C21H22O4/c1-20(11-22)6-3-7-21(2)15-9-13-12(16(23)4-5-17(13)24)8-14(15)18(25)10-19(20)21/h4-5,8-9,19,22H,3,6-7,10-11H2,1-2H3/t19-,20+,21+/m0/s1
InChIKeyPCQUPBXXGWSGMS-PWRODBHTSA-N
XLogP3.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione?
The IUPAC name of (4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione (CID 122179141) is (4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione.
What is the SMILES notation for (4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione?
The canonical SMILES for (4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione is C[C@]1(CO)CCC[C@]2(C)c3cc4c(cc3C(=O)C[C@@H]12)C(=O)C=CC4=O.
What is the InChIKey of (4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione?
The InChIKey is PCQUPBXXGWSGMS-PWRODBHTSA-N. The full InChI is InChI=1S/C21H22O4/c1-20(11-22)6-3-7-21(2)15-9-13-12(16(23)4-5-17(13)24)8-14(15)18(25)10-19(20)21/h4-5,8-9,19,22H,3,6-7,10-11H2,1-2H3/t19-,20+,21+/m0/s1.
What are the key properties of (4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione?
(4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione has a molecular weight of 338.40 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,12bS)-4-(hydroxymethyl)-4,12b-dimethyl-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-6,8,11-trione is sourced from PubChem (CID 122179141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).