methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate

C20H26O3 — CID 101169894

IUPACmethyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)[C@]2(C)CC[C@@H]3CCCC[C@H]3C2)cc1
InChIInChI=1S/C20H26O3/c1-20(12-11-14-5-3-4-6-17(14)13-20)18(21)15-7-9-16(10-8-15)19(22)23-2/h7-10,14,17H,3-6,11-13H2,1-2H3/t14-,17-,20+/m0/s1
InChIKeyWRZGEXZODDEJAF-GZRFBZBPSA-N
MW314.43 g/mol
LogP4.65
Rot. Bonds3

About methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate

methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate (PubChem CID 101169894) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate
PubChem CID101169894
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Namemethyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)[C@]2(C)CC[C@@H]3CCCC[C@H]3C2)cc1
InChIInChI=1S/C20H26O3/c1-20(12-11-14-5-3-4-6-17(14)13-20)18(21)15-7-9-16(10-8-15)19(22)23-2/h7-10,14,17H,3-6,11-13H2,1-2H3/t14-,17-,20+/m0/s1
InChIKeyWRZGEXZODDEJAF-GZRFBZBPSA-N
XLogP4.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate?
The IUPAC name of methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate (CID 101169894) is methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate is COC(=O)c1ccc(C(=O)[C@]2(C)CC[C@@H]3CCCC[C@H]3C2)cc1.
What is the InChIKey of methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate?
The InChIKey is WRZGEXZODDEJAF-GZRFBZBPSA-N. The full InChI is InChI=1S/C20H26O3/c1-20(12-11-14-5-3-4-6-17(14)13-20)18(21)15-7-9-16(10-8-15)19(22)23-2/h7-10,14,17H,3-6,11-13H2,1-2H3/t14-,17-,20+/m0/s1.
What are the key properties of methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate?
methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate has a molecular weight of 314.43 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonyl]benzoate is sourced from PubChem (CID 101169894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).