methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate

C20H34O4Si — CID 10761437

IUPACmethyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C20H34O4Si/c1-13-8-9-14-10-15(19(22)23-5)11-17(21)18(14)16(13)12-24-25(6,7)20(2,3)4/h8-9,13-16,18H,10-12H2,1-7H3/t13-,14-,15-,16+,18+/m1/s1
InChIKeyVHRCKKFCRVSQQY-JLOCXQCDSA-N
MW366.57 g/mol
LogP4.21
Rot. Bonds4

About methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate

methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate (PubChem CID 10761437) has the molecular formula C20H34O4Si and a molecular weight of 366.57 g/mol. Its IUPAC name is methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate
PubChem CID10761437
Molecular FormulaC20H34O4Si
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Namemethyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C20H34O4Si/c1-13-8-9-14-10-15(19(22)23-5)11-17(21)18(14)16(13)12-24-25(6,7)20(2,3)4/h8-9,13-16,18H,10-12H2,1-7H3/t13-,14-,15-,16+,18+/m1/s1
InChIKeyVHRCKKFCRVSQQY-JLOCXQCDSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate with MolForge

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Related Compounds

1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone
CID 11977341
methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 134835118
methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-trimethylsilyloxybut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 134866504
methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate
CID 10047077
ethyl (1S,2S,4aR,6S,8aS)-2,6-dimethyl-8-oxo-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 10514839
methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 11846765
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 9977964
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(Z)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10069119
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 10250799
ethyl (1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-formyl-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10474927
methyl (1R,4aS,4bR,6R,8R,8aS,10aS)-8-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1,4a,6-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10a-octahydro-4H-phenanthrene-1-carboxylate
CID 11225640
Ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 15598362

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate (CID 10761437) is methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate is COC(=O)[C@H]1CC(=O)[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)C=C[C@@H]2C1.
What is the InChIKey of methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate?
The InChIKey is VHRCKKFCRVSQQY-JLOCXQCDSA-N. The full InChI is InChI=1S/C20H34O4Si/c1-13-8-9-14-10-15(19(22)23-5)11-17(21)18(14)16(13)12-24-25(6,7)20(2,3)4/h8-9,13-16,18H,10-12H2,1-7H3/t13-,14-,15-,16+,18+/m1/s1.
What are the key properties of methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate?
methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate has a molecular weight of 366.57 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aS,5S,6R,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-4-oxo-2,3,4a,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 10761437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).