(3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione

C18H26O2 — CID 166441727

IUPAC(3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione
SMILESC=CCC[C@H]1[C@@H]2C(=O)CC[C@H]3C(=O)CCC(C[C@@H]1C)[C@@H]23
InChIInChI=1S/C18H26O2/c1-3-4-5-13-11(2)10-12-6-8-15(19)14-7-9-16(20)18(13)17(12)14/h3,11-14,17-18H,1,4-10H2,2H3/t11-,12?,13+,14-,17+,18+/m0/s1
InChIKeyMMFWMVBNASJBQX-SQROORHGSA-N
MW274.40 g/mol
LogP3.80
Rot. Bonds3

About (3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione

(3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione (PubChem CID 166441727) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione.

Molecular Properties

Compound Name(3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione
PubChem CID166441727
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione
SMILESC=CCC[C@H]1[C@@H]2C(=O)CC[C@H]3C(=O)CCC(C[C@@H]1C)[C@@H]23
InChIInChI=1S/C18H26O2/c1-3-4-5-13-11(2)10-12-6-8-15(19)14-7-9-16(20)18(13)17(12)14/h3,11-14,17-18H,1,4-10H2,2H3/t11-,12?,13+,14-,17+,18+/m0/s1
InChIKeyMMFWMVBNASJBQX-SQROORHGSA-N
XLogP3.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione?
The IUPAC name of (3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione (CID 166441727) is (3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione.
What is the SMILES notation for (3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione?
The canonical SMILES for (3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione is C=CCC[C@H]1[C@@H]2C(=O)CC[C@H]3C(=O)CCC(C[C@@H]1C)[C@@H]23.
What is the InChIKey of (3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione?
The InChIKey is MMFWMVBNASJBQX-SQROORHGSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-4-5-13-11(2)10-12-6-8-15(19)14-7-9-16(20)18(13)17(12)14/h3,11-14,17-18H,1,4-10H2,2H3/t11-,12?,13+,14-,17+,18+/m0/s1.
What are the key properties of (3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione?
(3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione has a molecular weight of 274.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8S,9R,9aS,9bR)-9-but-3-enyl-8-methyl-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalene-1,4-dione is sourced from PubChem (CID 166441727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).