(6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol

C21H30O2 — CID 46843995

IUPAC(6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol
SMILES[2H]c1c(C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])cc2c(c1O)[C@]1([2H])C=C(C([2H])([2H])[2H])C([2H])([2H])C[C@H]1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O2
InChIInChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2,9D2,12D,16D
InChIKeyCYQFCXCEBYINGO-ODUFBFEUSA-N
MW338.62 g/mol
LogP5.74
Rot. Bonds8

About (6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol

(6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol (PubChem CID 46843995) has the molecular formula C21H30O2 and a molecular weight of 338.62 g/mol. Its IUPAC name is (6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol
PubChem CID46843995
Molecular FormulaC21H30O2
Molecular Weight338.62 g/mol
Exact Mass338.38
IUPAC Name(6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol
SMILES[2H]c1c(C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])cc2c(c1O)[C@]1([2H])C=C(C([2H])([2H])[2H])C([2H])([2H])C[C@H]1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O2
InChIInChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2,9D2,12D,16D
InChIKeyCYQFCXCEBYINGO-ODUFBFEUSA-N
XLogP5.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.62
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol (CID 46843995) is (6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol is [2H]c1c(C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])cc2c(c1O)[C@]1([2H])C=C(C([2H])([2H])[2H])C([2H])([2H])C[C@H]1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O2.
What is the InChIKey of (6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol?
The InChIKey is CYQFCXCEBYINGO-ODUFBFEUSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2,9D2,12D,16D.
What are the key properties of (6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol?
(6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol has a molecular weight of 338.62 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-2,8,8,10a-tetradeuterio-6,6,9-tris(trideuteriomethyl)-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)-6a,7-dihydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 46843995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).