(2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one

C18H29NO5Si — CID 10546950

IUPAC(2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one
SMILESC[C@H]1C(=O)C[C@H](c2ccco2)[C@@H]([N+](=O)[O-])[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29NO5Si/c1-12-14(11-24-25(5,6)18(2,3)4)17(19(21)22)13(10-15(12)20)16-8-7-9-23-16/h7-9,12-14,17H,10-11H2,1-6H3/t12-,13-,14+,17-/m1/s1
InChIKeyDPSUJRWRLULUQO-VWPFQQQWSA-N
MW367.52 g/mol
LogP4.26
Rot. Bonds5

About (2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one

(2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one (PubChem CID 10546950) has the molecular formula C18H29NO5Si and a molecular weight of 367.52 g/mol. Its IUPAC name is (2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one
PubChem CID10546950
Molecular FormulaC18H29NO5Si
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name(2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one
SMILESC[C@H]1C(=O)C[C@H](c2ccco2)[C@@H]([N+](=O)[O-])[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29NO5Si/c1-12-14(11-24-25(5,6)18(2,3)4)17(19(21)22)13(10-15(12)20)16-8-7-9-23-16/h7-9,12-14,17H,10-11H2,1-6H3/t12-,13-,14+,17-/m1/s1
InChIKeyDPSUJRWRLULUQO-VWPFQQQWSA-N
XLogP4.26
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-nitro-7-oxabicyclo[2.2.1]heptan-2-ol
CID 102359701
[(3S,6R,7S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(furan-2-yl)-3-methoxy-9-methylidene-7-nitro-2,4-dioxabicyclo[3.3.1]nonan-3-yl]methanol
CID 102339252
(3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
CID 10687324
(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one
CID 162414307
(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 10712864
3-(furan-2-yl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 13032245
7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol
CID 71126122
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096
cis-(3R,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)cyclopentan-1-one
CID 22959074
trans-(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylcyclohexan-1-one
CID 101232144
(3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol
CID 102110345
tert-butyl-dimethyl-[(6-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)methoxy]silane
CID 23377906

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one?
The IUPAC name of (2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one (CID 10546950) is (2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one.
What is the SMILES notation for (2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one?
The canonical SMILES for (2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one is C[C@H]1C(=O)C[C@H](c2ccco2)[C@@H]([N+](=O)[O-])[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one?
The InChIKey is DPSUJRWRLULUQO-VWPFQQQWSA-N. The full InChI is InChI=1S/C18H29NO5Si/c1-12-14(11-24-25(5,6)18(2,3)4)17(19(21)22)13(10-15(12)20)16-8-7-9-23-16/h7-9,12-14,17H,10-11H2,1-6H3/t12-,13-,14+,17-/m1/s1.
What are the key properties of (2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one?
(2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one has a molecular weight of 367.52 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one is sourced from PubChem (CID 10546950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).