(8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione

C17H20O3 — CID 163082463

IUPAC(8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione
SMILESC=C1CCC[C@@]2(C)CC3=C(C[C@@H]12)C(=O)C=C(OC)C3=O
InChIInChI=1S/C17H20O3/c1-10-5-4-6-17(2)9-12-11(7-13(10)17)14(18)8-15(20-3)16(12)19/h8,13H,1,4-7,9H2,2-3H3/t13-,17-/m0/s1
InChIKeyXUNKIEARRXUTGT-GUYCJALGSA-N
MW272.34 g/mol
LogP3.12
Rot. Bonds1

About (8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione

(8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione (PubChem CID 163082463) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione.

Molecular Properties

Compound Name(8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione
PubChem CID163082463
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione
SMILESC=C1CCC[C@@]2(C)CC3=C(C[C@@H]12)C(=O)C=C(OC)C3=O
InChIInChI=1S/C17H20O3/c1-10-5-4-6-17(2)9-12-11(7-13(10)17)14(18)8-15(20-3)16(12)19/h8,13H,1,4-7,9H2,2-3H3/t13-,17-/m0/s1
InChIKeyXUNKIEARRXUTGT-GUYCJALGSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
The IUPAC name of (8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione (CID 163082463) is (8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione.
What is the SMILES notation for (8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
The canonical SMILES for (8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione is C=C1CCC[C@@]2(C)CC3=C(C[C@@H]12)C(=O)C=C(OC)C3=O.
What is the InChIKey of (8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
The InChIKey is XUNKIEARRXUTGT-GUYCJALGSA-N. The full InChI is InChI=1S/C17H20O3/c1-10-5-4-6-17(2)9-12-11(7-13(10)17)14(18)8-15(20-3)16(12)19/h8,13H,1,4-7,9H2,2-3H3/t13-,17-/m0/s1.
What are the key properties of (8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
(8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione has a molecular weight of 272.34 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,10aS)-3-methoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione is sourced from PubChem (CID 163082463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).