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

C18H20O4 — CID 163104113

IUPAC(8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione
SMILESC=C1CC=C[C@@]2(C)CC3=C(C[C@H]12)C(=O)C(OC)=C(OC)C3=O
InChIInChI=1S/C18H20O4/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/h5,7,13H,1,6,8-9H2,2-4H3/t13-,18+/m1/s1
InChIKeyGFWSTYAKNHELSQ-ACJLOTCBSA-N
MW300.35 g/mol
LogP2.87
Rot. Bonds2

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

(8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione (PubChem CID 163104113) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione.

Molecular Properties

Compound Name(8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione
PubChem CID163104113
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione
SMILESC=C1CC=C[C@@]2(C)CC3=C(C[C@H]12)C(=O)C(OC)=C(OC)C3=O
InChIInChI=1S/C18H20O4/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/h5,7,13H,1,6,8-9H2,2-4H3/t13-,18+/m1/s1
InChIKeyGFWSTYAKNHELSQ-ACJLOTCBSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.87
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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Related Compounds

Bolinaquinone
CID 10066979
Ilimaquinone
CID 72291
21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione 21-acetate
CID 10926647
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 11724957
3-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 11187469
3-[[(1R,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 71726091
2-hydroxy-5-methoxy-3-[[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 13917509
5-epi-Ilimaquinone
CID 21727418
Dysideanone B
CID 76321231
Isospongiaquinone
CID 11810478
(4aS,7S,7aR,12bR)-10-methoxy-4a,7,7a-trimethyl-4-methylidene-2,3,5,6,7,8-hexahydro-1H-benzo[f]fluorene-9,12-dione
CID 127042559
6'-Methyl illimaquinone
CID 452505

Frequently Asked Questions

What is the IUPAC name of (8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione?
The IUPAC name of (8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione (CID 163104113) is (8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione.
What is the SMILES notation for (8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione?
The canonical SMILES for (8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione is C=C1CC=C[C@@]2(C)CC3=C(C[C@H]12)C(=O)C(OC)=C(OC)C3=O.
What is the InChIKey of (8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione?
The InChIKey is GFWSTYAKNHELSQ-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H20O4/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/h5,7,13H,1,6,8-9H2,2-4H3/t13-,18+/m1/s1.
What are the key properties of (8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione?
(8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione has a molecular weight of 300.35 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,10aR)-2,3-dimethoxy-8a-methyl-5-methylidene-6,9,10,10a-tetrahydroanthracene-1,4-dione is sourced from PubChem (CID 163104113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).