(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

C53H85AlCl2O4 — CID 164963260

IUPAC(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
SMILESC=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCC)cc1O.CC(C)C[Al](CC(C)C)CC(C)C.CCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@H]21.ClCCl
InChIInChI=1S/2C20H28O2.3C4H9.CH2Cl2.Al/c1-5-6-7-14-11-17(21)19-15-10-13(2)8-9-16(15)20(3,4)22-18(19)12-14;1-5-6-7-15-11-18(21)20(19(22)12-15)17-10-14(4)8-9-16(17)13(2)3;3*1-4(2)3;2-1-3;/h10-12,15-16,21H,5-9H2,1-4H3;10-12,16-17,21-22H,2,5-9H2,1,3-4H3;3*4H,1H2,2-3H3;1H2;/t15-,16-;16-,17+;;;;;/m01...../s1
InChIKeyWKDWIBGJWKURNM-MRUFCUFGSA-N
MW884.15 g/mol
LogP16.67
Rot. Bonds14

About (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

(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 (PubChem CID 164963260) has the molecular formula C53H85AlCl2O4 and a molecular weight of 884.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164963260
Molecular FormulaC53H85AlCl2O4
Molecular Weight884.15 g/mol
Exact Mass882.56
IUPAC Name(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
SMILESC=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCC)cc1O.CC(C)C[Al](CC(C)C)CC(C)C.CCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@H]21.ClCCl
InChIInChI=1S/2C20H28O2.3C4H9.CH2Cl2.Al/c1-5-6-7-14-11-17(21)19-15-10-13(2)8-9-16(15)20(3,4)22-18(19)12-14;1-5-6-7-15-11-18(21)20(19(22)12-15)17-10-14(4)8-9-16(17)13(2)3;3*1-4(2)3;2-1-3;/h10-12,15-16,21H,5-9H2,1-4H3;10-12,16-17,21-22H,2,5-9H2,1,3-4H3;3*4H,1H2,2-3H3;1H2;/t15-,16-;16-,17+;;;;;/m01...../s1
InChIKeyWKDWIBGJWKURNM-MRUFCUFGSA-N
XLogP16.67
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.15
LogP ≤ 516.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
2-methyl-3-methylidenehex-1-ene;6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143815465
3-[2-[2-[2-[2-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 172914295
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
3-(4-hydroxypentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 6453619
(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;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)-6,9-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
(6aS,10aR)-3-ethyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 163806393

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCC)cc1O.CC(C)C[Al](CC(C)C)CC(C)C.CCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(C)=C[C@H]21.ClCCl.
What is the InChIKey of (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?
The InChIKey is WKDWIBGJWKURNM-MRUFCUFGSA-N. The full InChI is InChI=1S/2C20H28O2.3C4H9.CH2Cl2.Al/c1-5-6-7-14-11-17(21)19-15-10-13(2)8-9-16(15)20(3,4)22-18(19)12-14;1-5-6-7-15-11-18(21)20(19(22)12-15)17-10-14(4)8-9-16(17)13(2)3;3*1-4(2)3;2-1-3;/h10-12,15-16,21H,5-9H2,1-4H3;10-12,16-17,21-22H,2,5-9H2,1,3-4H3;3*4H,1H2,2-3H3;1H2;/t15-,16-;16-,17+;;;;;/m01...../s1.
What are the key properties of (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?
(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 has a molecular weight of 884.15 g/mol, XLogP of 16.67, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164963260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).