(8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione

C18H22O4 — CID 162971426

IUPAC(8aR,10aS)-2,3-dimethoxy-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(OC)=C(OC)C3=O
InChIInChI=1S/C18H22O4/c1-10-6-5-7-18(2)9-12-11(8-13(10)18)14(19)16(21-3)17(22-4)15(12)20/h13H,1,5-9H2,2-4H3/t13-,18+/m1/s1
InChIKeyBXCIAOQSXHNBSF-ACJLOTCBSA-N
MW302.37 g/mol
LogP3.10
Rot. Bonds2

About (8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione

(8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione (PubChem CID 162971426) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione.

Molecular Properties

Compound Name(8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione
PubChem CID162971426
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(8aR,10aS)-2,3-dimethoxy-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(OC)=C(OC)C3=O
InChIInChI=1S/C18H22O4/c1-10-6-5-7-18(2)9-12-11(8-13(10)18)14(19)16(21-3)17(22-4)15(12)20/h13H,1,5-9H2,2-4H3/t13-,18+/m1/s1
InChIKeyBXCIAOQSXHNBSF-ACJLOTCBSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
The IUPAC name of (8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione (CID 162971426) is (8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione.
What is the SMILES notation for (8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
The canonical SMILES for (8aR,10aS)-2,3-dimethoxy-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(OC)=C(OC)C3=O.
What is the InChIKey of (8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
The InChIKey is BXCIAOQSXHNBSF-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H22O4/c1-10-6-5-7-18(2)9-12-11(8-13(10)18)14(19)16(21-3)17(22-4)15(12)20/h13H,1,5-9H2,2-4H3/t13-,18+/m1/s1.
What are the key properties of (8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione?
(8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione has a molecular weight of 302.37 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,10aS)-2,3-dimethoxy-10a-methyl-8-methylidene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione is sourced from PubChem (CID 162971426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).