[(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate

C42H53NO8 — CID 11181582

IUPAC[(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate
SMILESCOc1ccc(COC[C@@H](C)[C@@H]2C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]3[C@@H]2C=C(C)C[C@H]3[C@H](COCc2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C42H53NO8/c1-27(2)41(26-50-25-31-9-17-35(48-6)18-10-31)39-20-28(3)19-38-37(29(4)23-49-24-30-7-15-34(47-5)16-8-30)21-36(22-40(38)39)51-42(44)32-11-13-33(14-12-32)43(45)46/h7-19,27,29,36-41H,20-26H2,1-6H3/t29-,36-,37+,38-,39-,40+,41-/m1/s1
InChIKeyYWKLMGQURIFMAJ-DXOJKBLTSA-N
MW699.89 g/mol
LogP9.09
Rot. Bonds16

About [(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate

[(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate (PubChem CID 11181582) has the molecular formula C42H53NO8 and a molecular weight of 699.89 g/mol. Its IUPAC name is [(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate
PubChem CID11181582
Molecular FormulaC42H53NO8
Molecular Weight699.89 g/mol
Exact Mass699.38
IUPAC Name[(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate
SMILESCOc1ccc(COC[C@@H](C)[C@@H]2C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]3[C@@H]2C=C(C)C[C@H]3[C@H](COCc2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C42H53NO8/c1-27(2)41(26-50-25-31-9-17-35(48-6)18-10-31)39-20-28(3)19-38-37(29(4)23-49-24-30-7-15-34(47-5)16-8-30)21-36(22-40(38)39)51-42(44)32-11-13-33(14-12-32)43(45)46/h7-19,27,29,36-41H,20-26H2,1-6H3/t29-,36-,37+,38-,39-,40+,41-/m1/s1
InChIKeyYWKLMGQURIFMAJ-DXOJKBLTSA-N
XLogP9.09
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.89
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate with MolForge

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Related Compounds

(2R)-2-[(1R,4aS,5R,8aR)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-7-oxo-2,4a,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylbutanoic acid
CID 11487561
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
(1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 10984931
[(2S,3S,6R)-6-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] 4-nitrobenzoate
CID 24741484
methyl 4-[(4-nitrophenyl)methoxy]benzoate
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(3-methoxycyclobutyl) 4-nitrobenzoate
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[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
[(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate
CID 11274445
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate (CID 11181582) is [(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate is COc1ccc(COC[C@@H](C)[C@@H]2C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]3[C@@H]2C=C(C)C[C@H]3[C@H](COCc2ccc(OC)cc2)C(C)C)cc1.
What is the InChIKey of [(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate?
The InChIKey is YWKLMGQURIFMAJ-DXOJKBLTSA-N. The full InChI is InChI=1S/C42H53NO8/c1-27(2)41(26-50-25-31-9-17-35(48-6)18-10-31)39-20-28(3)19-38-37(29(4)23-49-24-30-7-15-34(47-5)16-8-30)21-36(22-40(38)39)51-42(44)32-11-13-33(14-12-32)43(45)46/h7-19,27,29,36-41H,20-26H2,1-6H3/t29-,36-,37+,38-,39-,40+,41-/m1/s1.
What are the key properties of [(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate?
[(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate has a molecular weight of 699.89 g/mol, XLogP of 9.09, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 11181582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).