(6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol

C38H52O4 — CID 167537852

IUPAC(6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
SMILES[2H]C([2H])([2H])C1=C[C@H]2c3c(O)cc(CCC)cc3OC(C)(C([2H])([2H])[2H])[C@@H]2CC1.[2H]C([2H])=C(C)[C@@H]1CCC(C([2H])([2H])[2H])=C[C@H]1c1c(O)cc(CCC)cc1O
InChIInChI=1S/2C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13;1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,14-15,20H,5-8H2,1-4H3;9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t14-,15-;15-,16+/m10/s1/i2D3,3D3;2D2,4D3/t14-,15-,19?;m
InChIKeyAUAIWUSXFSUEQY-HISCENJTSA-N
MW583.90 g/mol
LogP10.02
Rot. Bonds9

About (6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol

(6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol (PubChem CID 167537852) has the molecular formula C38H52O4 and a molecular weight of 583.90 g/mol. Its IUPAC name is (6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol.

Molecular Properties

Compound Name(6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
PubChem CID167537852
Molecular FormulaC38H52O4
Molecular Weight583.90 g/mol
Exact Mass583.46
IUPAC Name(6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
SMILES[2H]C([2H])([2H])C1=C[C@H]2c3c(O)cc(CCC)cc3OC(C)(C([2H])([2H])[2H])[C@@H]2CC1.[2H]C([2H])=C(C)[C@@H]1CCC(C([2H])([2H])[2H])=C[C@H]1c1c(O)cc(CCC)cc1O
InChIInChI=1S/2C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13;1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,14-15,20H,5-8H2,1-4H3;9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t14-,15-;15-,16+/m10/s1/i2D3,3D3;2D2,4D3/t14-,15-,19?;m
InChIKeyAUAIWUSXFSUEQY-HISCENJTSA-N
XLogP10.02
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol with MolForge

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Related Compounds

(6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 167537854
(6aR,10aR)-6,9-dimethyl-3-(2-phenylethyl)-6-(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-methylcyclohex-2-en-1-yl]-5-(2-phenylethyl)benzene-1,3-diol
CID 167554623
2-[6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 166012044
(6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370897
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;tritiomethane
CID 158664241
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
(6aR,10aR)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702
(6aS,10aS)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;5-butyl-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;dichloromethane;tris(2-methylpropyl)alumane
CID 164963260
(6aS,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;dichloromethane;2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;tris(2-methylpropyl)alumane
CID 165085894
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 166012040
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The IUPAC name of (6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol (CID 167537852) is (6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol.
What is the SMILES notation for (6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The canonical SMILES for (6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol is [2H]C([2H])([2H])C1=C[C@H]2c3c(O)cc(CCC)cc3OC(C)(C([2H])([2H])[2H])[C@@H]2CC1.[2H]C([2H])=C(C)[C@@H]1CCC(C([2H])([2H])[2H])=C[C@H]1c1c(O)cc(CCC)cc1O.
What is the InChIKey of (6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The InChIKey is AUAIWUSXFSUEQY-HISCENJTSA-N. The full InChI is InChI=1S/2C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13;1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,14-15,20H,5-8H2,1-4H3;9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t14-,15-;15-,16+/m10/s1/i2D3,3D3;2D2,4D3/t14-,15-,19?;m.
What are the key properties of (6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
(6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol has a molecular weight of 583.90 g/mol, XLogP of 10.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol is sourced from PubChem (CID 167537852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).