[(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

C20H31NO8Si — CID 102339252

IUPAC[(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
SMILESC=C1C2O[C@](CO)(OC)OC1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]([N+](=O)[O-])[C@@H]2c1ccco1
InChIInChI=1S/C20H31NO8Si/c1-12-16-14(13-9-8-10-26-13)15(21(23)24)18(29-30(6,7)19(2,3)4)17(12)28-20(11-22,25-5)27-16/h8-10,14-18,22H,1,11H2,2-7H3/t14-,15-,16?,17?,18+,20-/m0/s1
InChIKeyVQPXTXCAUAFBCU-CJOHJOCCSA-N
MW441.55 g/mol
LogP3.05
Rot. Bonds6

About [(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

[(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 (PubChem CID 102339252) has the molecular formula C20H31NO8Si and a molecular weight of 441.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102339252
Molecular FormulaC20H31NO8Si
Molecular Weight441.55 g/mol
Exact Mass441.18
IUPAC Name[(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
SMILESC=C1C2O[C@](CO)(OC)OC1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]([N+](=O)[O-])[C@@H]2c1ccco1
InChIInChI=1S/C20H31NO8Si/c1-12-16-14(13-9-8-10-26-13)15(21(23)24)18(29-30(6,7)19(2,3)4)17(12)28-20(11-22,25-5)27-16/h8-10,14-18,22H,1,11H2,2-7H3/t14-,15-,16?,17?,18+,20-/m0/s1
InChIKeyVQPXTXCAUAFBCU-CJOHJOCCSA-N
XLogP3.05
TPSA113.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

(3R,6S,7R,8R)-6-[tert-butyl(dimethyl)silyl]oxy-8-(furan-2-yl)-3-methoxy-9-methylidene-7-nitro-2,4-dioxabicyclo[3.3.1]nonane-3-carbaldehyde
CID 102339249
(2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one
CID 10546950
methyl (5S)-5-[(1S,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(furan-2-yl)-6-methylidene-1-bicyclo[3.2.1]octanyl]-5-hydroxypent-2-ynoate
CID 11004776
methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 102396649
(3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol
CID 102110345
7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol
CID 71126122
7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one
CID 102205281
4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
CID 54292899
(2S,3S,4R)-1-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-nitropyrrolidin-3-ol
CID 102001161
(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
CID 11905247
[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
CID 163718738
(2R,3R,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 11429564

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C2O[C@](CO)(OC)OC1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]([N+](=O)[O-])[C@@H]2c1ccco1.
What is the InChIKey of [(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?
The InChIKey is VQPXTXCAUAFBCU-CJOHJOCCSA-N. The full InChI is InChI=1S/C20H31NO8Si/c1-12-16-14(13-9-8-10-26-13)15(21(23)24)18(29-30(6,7)19(2,3)4)17(12)28-20(11-22,25-5)27-16/h8-10,14-18,22H,1,11H2,2-7H3/t14-,15-,16?,17?,18+,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 441.55 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102339252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).