2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol

C33H44O3 — CID 14587417

IUPAC2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)ccc2O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)c1
InChIInChI=1S/C33H44O3/c1-7-10-23-12-14-28(34)26(20-23)27-21-24(11-8-2)13-15-29(27)36-33(6)18-9-17-32(5)19-16-25(22-30(32)33)31(3,4)35/h7-8,12-15,20-21,25,30,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,30-,32-,33-/m1/s1
InChIKeyBGHDGRAJSUCRAP-XYORVBSASA-N
MW488.71 g/mol
LogP8.03
Rot. Bonds8

About 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol

2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol (PubChem CID 14587417) has the molecular formula C33H44O3 and a molecular weight of 488.71 g/mol. Its IUPAC name is 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol
PubChem CID14587417
Molecular FormulaC33H44O3
Molecular Weight488.71 g/mol
Exact Mass488.33
IUPAC Name2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)ccc2O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)c1
InChIInChI=1S/C33H44O3/c1-7-10-23-12-14-28(34)26(20-23)27-21-24(11-8-2)13-15-29(27)36-33(6)18-9-17-32(5)19-16-25(22-30(32)33)31(3,4)35/h7-8,12-15,20-21,25,30,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,30-,32-,33-/m1/s1
InChIKeyBGHDGRAJSUCRAP-XYORVBSASA-N
XLogP8.03
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol?
The IUPAC name of 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol (CID 14587417) is 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol.
What is the SMILES notation for 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol?
The canonical SMILES for 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol is C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)c1.
What is the InChIKey of 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol?
The InChIKey is BGHDGRAJSUCRAP-XYORVBSASA-N. The full InChI is InChI=1S/C33H44O3/c1-7-10-23-12-14-28(34)26(20-23)27-21-24(11-8-2)13-15-29(27)36-33(6)18-9-17-32(5)19-16-25(22-30(32)33)31(3,4)35/h7-8,12-15,20-21,25,30,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,30-,32-,33-/m1/s1.
What are the key properties of 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol?
2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol has a molecular weight of 488.71 g/mol, XLogP of 8.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol is sourced from PubChem (CID 14587417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).