2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol

C34H46O3 — CID 14587423

IUPAC2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
SMILESC=CCc1ccc(OC)c(-c2ccc(O[C@]3(C)CCC[C@]4(C)CC[C@@H](C(C)(C)O)C[C@H]43)c(CC=C)c2)c1
InChIInChI=1S/C34H46O3/c1-8-11-24-13-15-30(36-7)28(21-24)25-14-16-29(26(22-25)12-9-2)37-34(6)19-10-18-33(5)20-17-27(23-31(33)34)32(3,4)35/h8-9,13-16,21-22,27,31,35H,1-2,10-12,17-20,23H2,3-7H3/t27-,31-,33-,34-/m1/s1
InChIKeyNBZITJUNNRGWKR-BGQQTNHPSA-N
MW502.74 g/mol
LogP8.33
Rot. Bonds9

About 2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol

2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol (PubChem CID 14587423) has the molecular formula C34H46O3 and a molecular weight of 502.74 g/mol. Its IUPAC name is 2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
PubChem CID14587423
Molecular FormulaC34H46O3
Molecular Weight502.74 g/mol
Exact Mass502.34
IUPAC Name2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
SMILESC=CCc1ccc(OC)c(-c2ccc(O[C@]3(C)CCC[C@]4(C)CC[C@@H](C(C)(C)O)C[C@H]43)c(CC=C)c2)c1
InChIInChI=1S/C34H46O3/c1-8-11-24-13-15-30(36-7)28(21-24)25-14-16-29(26(22-25)12-9-2)37-34(6)19-10-18-33(5)20-17-27(23-31(33)34)32(3,4)35/h8-9,13-16,21-22,27,31,35H,1-2,10-12,17-20,23H2,3-7H3/t27-,31-,33-,34-/m1/s1
InChIKeyNBZITJUNNRGWKR-BGQQTNHPSA-N
XLogP8.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol with MolForge

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Related Compounds

4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 11857938
[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate
CID 45269977
[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate
CID 178027426
magnesium;2-(bromomethyl)-4-[5-(bromomethyl)-2-methoxyphenyl]-1-methoxybenzene;ethene;iodocopper;1-methoxy-2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene;bromide
CID 157272506
4-(2-propan-2-yloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 54756875
4-(2-dodecoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 155030696
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
2-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-ol
CID 14734062
[2-[4-(2-aminoacetyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-aminoacetate
CID 69170469
(2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate
CID 4916755
(5R)-5-(2-methoxy-4-prop-2-enylphenoxy)-1-azabicyclo[3.2.1]octane
CID 95226456
4-(2-methoxy-4-prop-2-enylphenoxy)piperidine
CID 56830913

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol?
The IUPAC name of 2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol (CID 14587423) is 2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol?
The canonical SMILES for 2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol is C=CCc1ccc(OC)c(-c2ccc(O[C@]3(C)CCC[C@]4(C)CC[C@@H](C(C)(C)O)C[C@H]43)c(CC=C)c2)c1.
What is the InChIKey of 2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol?
The InChIKey is NBZITJUNNRGWKR-BGQQTNHPSA-N. The full InChI is InChI=1S/C34H46O3/c1-8-11-24-13-15-30(36-7)28(21-24)25-14-16-29(26(22-25)12-9-2)37-34(6)19-10-18-33(5)20-17-27(23-31(33)34)32(3,4)35/h8-9,13-16,21-22,27,31,35H,1-2,10-12,17-20,23H2,3-7H3/t27-,31-,33-,34-/m1/s1.
What are the key properties of 2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol?
2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol has a molecular weight of 502.74 g/mol, XLogP of 8.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol is sourced from PubChem (CID 14587423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).