(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

C48H56O4 — CID 167554623

IUPAC(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
SMILES[2H]C([2H])([2H])C1(C)Oc2cc(CCc3ccccc3)cc(O)c2[C@@H]2C=C(C)CC[C@H]21.[2H]C([2H])=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCc2ccccc2)cc1O
InChIInChI=1S/2C24H28O2/c1-16-9-12-20-19(13-16)23-21(25)14-18(15-22(23)26-24(20,2)3)11-10-17-7-5-4-6-8-17;1-16(2)20-12-9-17(3)13-21(20)24-22(25)14-19(15-23(24)26)11-10-18-7-5-4-6-8-18/h4-8,13-15,19-20,25H,9-12H2,1-3H3;4-8,13-15,20-21,25-26H,1,9-12H2,2-3H3/t19-,20-;20-,21+/m10/s1/i2D3;1D2/t19-,20-,24?;m
InChIKeyCVRUTMJTMZJRCW-GJYLABKOSA-N
MW702.00 g/mol
LogP11.69
Rot. Bonds9

About (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

(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 (PubChem CID 167554623) has the molecular formula C48H56O4 and a molecular weight of 702.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167554623
Molecular FormulaC48H56O4
Molecular Weight702.00 g/mol
Exact Mass701.45
IUPAC Name(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
SMILES[2H]C([2H])([2H])C1(C)Oc2cc(CCc3ccccc3)cc(O)c2[C@@H]2C=C(C)CC[C@H]21.[2H]C([2H])=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCc2ccccc2)cc1O
InChIInChI=1S/2C24H28O2/c1-16-9-12-20-19(13-16)23-21(25)14-18(15-22(23)26-24(20,2)3)11-10-17-7-5-4-6-8-17;1-16(2)20-12-9-17(3)13-21(20)24-22(25)14-19(15-23(24)26)11-10-18-7-5-4-6-8-18/h4-8,13-15,19-20,25H,9-12H2,1-3H3;4-8,13-15,20-21,25-26H,1,9-12H2,2-3H3/t19-,20-;20-,21+/m10/s1/i2D3;1D2/t19-,20-,24?;m
InChIKeyCVRUTMJTMZJRCW-GJYLABKOSA-N
XLogP11.69
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.00
LogP ≤ 511.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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;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
(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)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702
(6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 167537854
5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 166012040
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
CID 156648763
CID 156648763
(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
(6aS,10aR)-3-ethyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 163806393
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])C1(C)Oc2cc(CCc3ccccc3)cc(O)c2[C@@H]2C=C(C)CC[C@H]21.[2H]C([2H])=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCc2ccccc2)cc1O.
What is the InChIKey of (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?
The InChIKey is CVRUTMJTMZJRCW-GJYLABKOSA-N. The full InChI is InChI=1S/2C24H28O2/c1-16-9-12-20-19(13-16)23-21(25)14-18(15-22(23)26-24(20,2)3)11-10-17-7-5-4-6-8-17;1-16(2)20-12-9-17(3)13-21(20)24-22(25)14-19(15-23(24)26)11-10-18-7-5-4-6-8-18/h4-8,13-15,19-20,25H,9-12H2,1-3H3;4-8,13-15,20-21,25-26H,1,9-12H2,2-3H3/t19-,20-;20-,21+/m10/s1/i2D3;1D2/t19-,20-,24?;m.
What are the key properties of (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?
(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 has a molecular weight of 702.00 g/mol, XLogP of 11.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167554623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).