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

C16H18O2 — CID 24761029

IUPAC(8aS,10aS)-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=CC3=O
InChIInChI=1S/C16H18O2/c1-10-4-3-7-16(2)9-12-11(8-13(10)16)14(17)5-6-15(12)18/h5-6,13H,1,3-4,7-9H2,2H3/t13-,16-/m0/s1
InChIKeyBJEHSIIPDRQCJK-BBRMVZONSA-N
MW242.32 g/mol
LogP3.15
Rot. Bonds

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

(8aS,10aS)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione (PubChem CID 24761029) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (8aS,10aS)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione.

Molecular Properties

Compound Name(8aS,10aS)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione
PubChem CID24761029
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(8aS,10aS)-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=CC3=O
InChIInChI=1S/C16H18O2/c1-10-4-3-7-16(2)9-12-11(8-13(10)16)14(17)5-6-15(12)18/h5-6,13H,1,3-4,7-9H2,2H3/t13-,16-/m0/s1
InChIKeyBJEHSIIPDRQCJK-BBRMVZONSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
The IUPAC name of (8aS,10aS)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione (CID 24761029) is (8aS,10aS)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione.
What is the SMILES notation for (8aS,10aS)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
The canonical SMILES for (8aS,10aS)-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=CC3=O.
What is the InChIKey of (8aS,10aS)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
The InChIKey is BJEHSIIPDRQCJK-BBRMVZONSA-N. The full InChI is InChI=1S/C16H18O2/c1-10-4-3-7-16(2)9-12-11(8-13(10)16)14(17)5-6-15(12)18/h5-6,13H,1,3-4,7-9H2,2H3/t13-,16-/m0/s1.
What are the key properties of (8aS,10aS)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
(8aS,10aS)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione has a molecular weight of 242.32 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,10aS)-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione is sourced from PubChem (CID 24761029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).