[(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate

C29H37NO3 — CID 101044042

IUPAC[(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate
SMILESCC1(C)c2ccccc2C(C)(C)N1O[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H37NO3/c1-28(2)23-16-10-11-17-24(23)29(3,4)30(28)33-26-19-22-15-9-8-14-21(22)18-25(26)32-27(31)20-12-6-5-7-13-20/h5-7,10-13,16-17,21-22,25-26H,8-9,14-15,18-19H2,1-4H3/t21-,22-,25-,26-/m0/s1
InChIKeyXEHHQKMHKKNECJ-JPMIEVGJSA-N
MW447.62 g/mol
LogP6.60
Rot. Bonds4

About [(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate

[(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate (PubChem CID 101044042) has the molecular formula C29H37NO3 and a molecular weight of 447.62 g/mol. Its IUPAC name is [(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate
PubChem CID101044042
Molecular FormulaC29H37NO3
Molecular Weight447.62 g/mol
Exact Mass447.28
IUPAC Name[(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate
SMILESCC1(C)c2ccccc2C(C)(C)N1O[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H37NO3/c1-28(2)23-16-10-11-17-24(23)29(3,4)30(28)33-26-19-22-15-9-8-14-21(22)18-25(26)32-27(31)20-12-6-5-7-13-20/h5-7,10-13,16-17,21-22,25-26H,8-9,14-15,18-19H2,1-4H3/t21-,22-,25-,26-/m0/s1
InChIKeyXEHHQKMHKKNECJ-JPMIEVGJSA-N
XLogP6.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate with MolForge

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Related Compounds

[(2R,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate?
The IUPAC name of [(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate (CID 101044042) is [(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate.
What is the SMILES notation for [(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate?
The canonical SMILES for [(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate is CC1(C)c2ccccc2C(C)(C)N1O[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate?
The InChIKey is XEHHQKMHKKNECJ-JPMIEVGJSA-N. The full InChI is InChI=1S/C29H37NO3/c1-28(2)23-16-10-11-17-24(23)29(3,4)30(28)33-26-19-22-15-9-8-14-21(22)18-25(26)32-27(31)20-12-6-5-7-13-20/h5-7,10-13,16-17,21-22,25-26H,8-9,14-15,18-19H2,1-4H3/t21-,22-,25-,26-/m0/s1.
What are the key properties of [(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate?
[(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate has a molecular weight of 447.62 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4aS,8aS)-3-(1,1,3,3-tetramethylisoindol-2-yl)oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] benzoate is sourced from PubChem (CID 101044042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).