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

C21H30O2 — CID 59370832

IUPAC(6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol
SMILES[2H]C1=C(C([2H])([2H])[2H])CC([2H])([2H])[C@]2([2H])[C@@H]1c1c(O)cc(C([2H])([2H])CCCC)cc1OC2(C([2H])([2H])[2H])C([2H])([2H])[2H]
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/i2D3,3D3,4D3,8D2,10D2,11D,17D
InChIKeyCYQFCXCEBYINGO-DDOJRSTDSA-N
MW329.56 g/mol
LogP5.74
Rot. Bonds7

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

(6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol (PubChem CID 59370832) has the molecular formula C21H30O2 and a molecular weight of 329.56 g/mol. Its IUPAC name is (6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol
PubChem CID59370832
Molecular FormulaC21H30O2
Molecular Weight329.56 g/mol
Exact Mass329.32
IUPAC Name(6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol
SMILES[2H]C1=C(C([2H])([2H])[2H])CC([2H])([2H])[C@]2([2H])[C@@H]1c1c(O)cc(C([2H])([2H])CCCC)cc1OC2(C([2H])([2H])[2H])C([2H])([2H])[2H]
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/i2D3,3D3,4D3,8D2,10D2,11D,17D
InChIKeyCYQFCXCEBYINGO-DDOJRSTDSA-N
XLogP5.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol (CID 59370832) is (6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol is [2H]C1=C(C([2H])([2H])[2H])CC([2H])([2H])[C@]2([2H])[C@@H]1c1c(O)cc(C([2H])([2H])CCCC)cc1OC2(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of (6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol?
The InChIKey is CYQFCXCEBYINGO-DDOJRSTDSA-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/i2D3,3D3,4D3,8D2,10D2,11D,17D.
What are the key properties of (6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol?
(6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol has a molecular weight of 329.56 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6a,7,7,10-tetradeuterio-3-(1,1-dideuteriopentyl)-6,6,9-tris(trideuteriomethyl)-8,10a-dihydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 59370832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).