(3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione

C21H22O4 — CID 101021232

IUPAC(3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione
SMILESCOCO[C@]1(C)CC[C@H]2C(=CCC3=C2C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C21H22O4/c1-21(25-12-24-2)10-9-14-13(11-21)7-8-17-18(14)20(23)16-6-4-3-5-15(16)19(17)22/h3-7,14H,8-12H2,1-2H3/t14-,21+/m0/s1
InChIKeyXNQZPNDEBOZKOC-LHSJRXKWSA-N
MW338.40 g/mol
LogP3.87
Rot. Bonds3

About (3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione

(3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione (PubChem CID 101021232) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name(3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione
PubChem CID101021232
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione
SMILESCOCO[C@]1(C)CC[C@H]2C(=CCC3=C2C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C21H22O4/c1-21(25-12-24-2)10-9-14-13(11-21)7-8-17-18(14)20(23)16-6-4-3-5-15(16)19(17)22/h3-7,14H,8-12H2,1-2H3/t14-,21+/m0/s1
InChIKeyXNQZPNDEBOZKOC-LHSJRXKWSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione?
The IUPAC name of (3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione (CID 101021232) is (3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione.
What is the SMILES notation for (3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione?
The canonical SMILES for (3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione is COCO[C@]1(C)CC[C@H]2C(=CCC3=C2C(=O)c2ccccc2C3=O)C1.
What is the InChIKey of (3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione?
The InChIKey is XNQZPNDEBOZKOC-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H22O4/c1-21(25-12-24-2)10-9-14-13(11-21)7-8-17-18(14)20(23)16-6-4-3-5-15(16)19(17)22/h3-7,14H,8-12H2,1-2H3/t14-,21+/m0/s1.
What are the key properties of (3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione?
(3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione has a molecular weight of 338.40 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12bS)-3-(methoxymethoxy)-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione is sourced from PubChem (CID 101021232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).