(6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one

C24H36O3 — CID 46842460

IUPAC(6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])Oc2cc(C(C)(C)CCCCCC)cc(O)c2[C@]2([2H])C([2H])([2H])C(=O)C([2H])([2H])C([2H])([2H])[C@@]12[2H]
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/i4D3,5D3,10D2,11D2,15D2,18D,19D
InChIKeyGECBBEABIDMGGL-VOWAIEPFSA-N
MW386.63 g/mol
LogP6.26
Rot. Bonds8

About (6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one

(6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one (PubChem CID 46842460) has the molecular formula C24H36O3 and a molecular weight of 386.63 g/mol. Its IUPAC name is (6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one.

Molecular Properties

Compound Name(6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one
PubChem CID46842460
Molecular FormulaC24H36O3
Molecular Weight386.63 g/mol
Exact Mass386.35
IUPAC Name(6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])Oc2cc(C(C)(C)CCCCCC)cc(O)c2[C@]2([2H])C([2H])([2H])C(=O)C([2H])([2H])C([2H])([2H])[C@@]12[2H]
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/i4D3,5D3,10D2,11D2,15D2,18D,19D
InChIKeyGECBBEABIDMGGL-VOWAIEPFSA-N
XLogP6.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.63
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one with MolForge

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Related Compounds

(6aR,10aR)-2,4,8,8,10,10-hexadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)-7,10a-dihydro-6aH-benzo[c]chromen-9-one
CID 46840479
11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
CID 123178354
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 70590818
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
CID 14465379
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 130237738
3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid
CID 90001613
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride
CID 70587478
1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]hexan-1-one
CID 159687094
(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
methyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 15000089

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one?
The IUPAC name of (6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one (CID 46842460) is (6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one.
What is the SMILES notation for (6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one?
The canonical SMILES for (6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Oc2cc(C(C)(C)CCCCCC)cc(O)c2[C@]2([2H])C([2H])([2H])C(=O)C([2H])([2H])C([2H])([2H])[C@@]12[2H].
What is the InChIKey of (6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one?
The InChIKey is GECBBEABIDMGGL-VOWAIEPFSA-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/i4D3,5D3,10D2,11D2,15D2,18D,19D.
What are the key properties of (6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one?
(6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one has a molecular weight of 386.63 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6a,7,7,8,8,10,10,10a-octadeuterio-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)benzo[c]chromen-9-one is sourced from PubChem (CID 46842460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).