(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione

C21H28O3 — CID 11255928

IUPAC(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
SMILESCOC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@H]2C=C[C@H](C)[C@@H]3C1=O
InChIInChI=1S/C21H28O3/c1-11(2)9-15-10-13(4)16-8-7-12(3)17-18(22)19(24-6)14(5)20(23)21(15,16)17/h7-9,12-13,15-17H,10H2,1-6H3/t12-,13-,15+,16+,17+,21+/m0/s1
InChIKeyLCKYSYVMYIJGIS-KTQWWNIFSA-N
MW328.45 g/mol
LogP4.11
Rot. Bonds2

About (1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione

(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione (PubChem CID 11255928) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione.

Molecular Properties

Compound Name(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
PubChem CID11255928
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
SMILESCOC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@H]2C=C[C@H](C)[C@@H]3C1=O
InChIInChI=1S/C21H28O3/c1-11(2)9-15-10-13(4)16-8-7-12(3)17-18(22)19(24-6)14(5)20(23)21(15,16)17/h7-9,12-13,15-17H,10H2,1-6H3/t12-,13-,15+,16+,17+,21+/m0/s1
InChIKeyLCKYSYVMYIJGIS-KTQWWNIFSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione with MolForge

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Related Compounds

(6R,7R)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 637396
5-Ethenyl-5,6,7,8-tetrahydro-2,3-dimethoxy-5-methyl-8-(1-methylethenyl)-1,4-naphthalenedione
CID 135906
Heliotropinone A
CID 10402654
(8R,9S,10R,13S,14S)-4-methoxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 129683598
2-Methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione
CID 11609092
[(1S,3S,3aR,6S,6aR,10aS)-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-7,10-dioxo-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[j]naphthalen-8-yl] acetate
CID 25215561
(1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione
CID 162863817
(6S,7R)-7-ethenyl-2-methoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 162911881
(8aR,10aS)-3-methoxy-8,10a-dimethyl-6,8a,9,10-tetrahydro-5H-anthracene-1,4-dione
CID 163019750
(5R,8R)-8-ethenyl-2,3-dimethoxy-8-methyl-5-prop-1-en-2-yl-6,7-dihydro-5H-naphthalene-1,4-dione
CID 163052493
4-Methoxy-1,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 2750836
(4bR,5aR,10aR)-3-ethoxy-5a,6,10,10a-tetramethyl-5,8,9,11-tetrahydro-4bH-benzo[h]fluorene-1,4-dione
CID 172453479

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione?
The IUPAC name of (1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione (CID 11255928) is (1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione.
What is the SMILES notation for (1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione?
The canonical SMILES for (1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione is COC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@H]2C=C[C@H](C)[C@@H]3C1=O.
What is the InChIKey of (1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione?
The InChIKey is LCKYSYVMYIJGIS-KTQWWNIFSA-N. The full InChI is InChI=1S/C21H28O3/c1-11(2)9-15-10-13(4)16-8-7-12(3)17-18(22)19(24-6)14(5)20(23)21(15,16)17/h7-9,12-13,15-17H,10H2,1-6H3/t12-,13-,15+,16+,17+,21+/m0/s1.
What are the key properties of (1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione?
(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione has a molecular weight of 328.45 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione is sourced from PubChem (CID 11255928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).