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

C21H30O2 — CID 59370848

IUPAC(6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol
SMILES[2H]C1([2H])C[C@H]2C(C)(C)Oc3cc(C([2H])([2H])CCCC)cc(O)c3[C@]2([2H])C=C1C
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/i8D2,9D2,16D
InChIKeyCYQFCXCEBYINGO-KRUNCTFLSA-N
MW319.50 g/mol
LogP5.74
Rot. Bonds4

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

(6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol (PubChem CID 59370848) has the molecular formula C21H30O2 and a molecular weight of 319.50 g/mol. Its IUPAC name is (6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol
PubChem CID59370848
Molecular FormulaC21H30O2
Molecular Weight319.50 g/mol
Exact Mass319.26
IUPAC Name(6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol
SMILES[2H]C1([2H])C[C@H]2C(C)(C)Oc3cc(C([2H])([2H])CCCC)cc(O)c3[C@]2([2H])C=C1C
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/i8D2,9D2,16D
InChIKeyCYQFCXCEBYINGO-KRUNCTFLSA-N
XLogP5.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.50
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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Related Compounds

(6aR,10aR)-10,10a-dideuterio-6,6-dimethyl-3-pentyl-9-(trideuteriomethyl)-7,8-dihydro-6aH-benzo[c]chromen-1-ol
CID 46843661
(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
(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
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
(6aR,10aR)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702
(6aR,10aR)-2,4,6a,7,7,8,8,10,10a-nonadeuterio-3-(1,1-dideuteriopentyl)-6,6-dimethyl-9-(trideuteriomethyl)benzo[c]chromen-1-ol
CID 59370808
(6aR,10aR)-6a,7,7,8,8,10,10a-heptadeuterio-6,6,9-trimethyl-3-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)benzo[c]chromen-1-ol
CID 46843500
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
(6aS,10aR)-3-ethyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 163806393
(6aS,8R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol
CID 163037832
6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,6-diol
CID 169258963

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol (CID 59370848) is (6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol is [2H]C1([2H])C[C@H]2C(C)(C)Oc3cc(C([2H])([2H])CCCC)cc(O)c3[C@]2([2H])C=C1C.
What is the InChIKey of (6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol?
The InChIKey is CYQFCXCEBYINGO-KRUNCTFLSA-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/i8D2,9D2,16D.
What are the key properties of (6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol?
(6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol has a molecular weight of 319.50 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-8,8,10a-trideuterio-3-(1,1-dideuteriopentyl)-6,6,9-trimethyl-6a,7-dihydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 59370848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).