(3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+)

C12H15O2Rh — CID 154716498

IUPAC(3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+)
SMILESC/[C-]=C1\CO[C@@]2(C)C=CC(=O)[CH-][C@@H]12.[CH3-].[Rh+3]
InChIInChI=1S/C11H12O2.CH3.Rh/c1-3-8-7-13-11(2)5-4-9(12)6-10(8)11;;/h4-6,10H,7H2,1-2H3;1H3;/q-2;-1;+3/t10-,11-;;/m0../s1
InChIKeyFVUMPXGGGWLGSN-ULEGLUPFSA-N
MW294.16 g/mol
LogP1.93
Rot. Bonds

About (3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+)

(3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+) (PubChem CID 154716498) has the molecular formula C12H15O2Rh and a molecular weight of 294.16 g/mol. Its IUPAC name is (3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+).

Molecular Properties

Compound Name(3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+)
PubChem CID154716498
Molecular FormulaC12H15O2Rh
Molecular Weight294.16 g/mol
Exact Mass294.01
IUPAC Name(3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+)
SMILESC/[C-]=C1\CO[C@@]2(C)C=CC(=O)[CH-][C@@H]12.[CH3-].[Rh+3]
InChIInChI=1S/C11H12O2.CH3.Rh/c1-3-8-7-13-11(2)5-4-9(12)6-10(8)11;;/h4-6,10H,7H2,1-2H3;1H3;/q-2;-1;+3/t10-,11-;;/m0../s1
InChIKeyFVUMPXGGGWLGSN-ULEGLUPFSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+)?
The IUPAC name of (3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+) (CID 154716498) is (3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+).
What is the SMILES notation for (3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+)?
The canonical SMILES for (3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+) is C/[C-]=C1\CO[C@@]2(C)C=CC(=O)[CH-][C@@H]12.[CH3-].[Rh+3].
What is the InChIKey of (3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+)?
The InChIKey is FVUMPXGGGWLGSN-ULEGLUPFSA-N. The full InChI is InChI=1S/C11H12O2.CH3.Rh/c1-3-8-7-13-11(2)5-4-9(12)6-10(8)11;;/h4-6,10H,7H2,1-2H3;1H3;/q-2;-1;+3/t10-,11-;;/m0../s1.
What are the key properties of (3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+)?
(3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+) has a molecular weight of 294.16 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+) is sourced from PubChem (CID 154716498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).