(6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one

C24H36O3 — CID 46840750

IUPAC(6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one
SMILES[2H]C1([2H])C[C@@H]2[C@H](c3c(O)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])cc3OC2(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])C1=O
InChIInChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1/i1D3,2D3,3D3,4D3,5D3,6D2,7D2,8D2,9D2,10D2,12D2,15D2
InChIKeyGECBBEABIDMGGL-LBWOALOTSA-N
MW401.73 g/mol
LogP6.26
Rot. Bonds11

About (6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one

(6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one (PubChem CID 46840750) has the molecular formula C24H36O3 and a molecular weight of 401.73 g/mol. Its IUPAC name is (6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one.

Molecular Properties

Compound Name(6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one
PubChem CID46840750
Molecular FormulaC24H36O3
Molecular Weight401.73 g/mol
Exact Mass401.45
IUPAC Name(6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one
SMILES[2H]C1([2H])C[C@@H]2[C@H](c3c(O)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])cc3OC2(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])C1=O
InChIInChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1/i1D3,2D3,3D3,4D3,5D3,6D2,7D2,8D2,9D2,10D2,12D2,15D2
InChIKeyGECBBEABIDMGGL-LBWOALOTSA-N
XLogP6.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.73
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one?
The IUPAC name of (6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one (CID 46840750) is (6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one.
What is the SMILES notation for (6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one?
The canonical SMILES for (6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one is [2H]C1([2H])C[C@@H]2[C@H](c3c(O)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])cc3OC2(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])C1=O.
What is the InChIKey of (6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one?
The InChIKey is GECBBEABIDMGGL-LBWOALOTSA-N. The full InChI is InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1/i1D3,2D3,3D3,4D3,5D3,6D2,7D2,8D2,9D2,10D2,12D2,15D2.
What are the key properties of (6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one?
(6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one has a molecular weight of 401.73 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-8,8,10,10-tetradeuterio-3-[1,1,1,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuterio-2-(trideuteriomethyl)octan-2-yl]-1-hydroxy-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one is sourced from PubChem (CID 46840750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).