(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

C20H29NO8Si — CID 102339249

IUPAC(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
SMILESC=C1C2O[C@](C=O)(OC)OC1[C@H](c1ccco1)[C@@H]([N+](=O)[O-])[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H29NO8Si/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/h8-11,14-18H,1H2,2-7H3/t14-,15-,16?,17?,18+,20-/m1/s1
InChIKeyPHGBVDNEMUAPIJ-JLVXSOJYSA-N
MW439.54 g/mol
LogP3.25
Rot. Bonds6

About (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

(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 (PubChem CID 102339249) has the molecular formula C20H29NO8Si and a molecular weight of 439.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102339249
Molecular FormulaC20H29NO8Si
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(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
SMILESC=C1C2O[C@](C=O)(OC)OC1[C@H](c1ccco1)[C@@H]([N+](=O)[O-])[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H29NO8Si/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/h8-11,14-18H,1H2,2-7H3/t14-,15-,16?,17?,18+,20-/m1/s1
InChIKeyPHGBVDNEMUAPIJ-JLVXSOJYSA-N
XLogP3.25
TPSA110.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

[(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
(2R,3S,4S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(furan-2-yl)-2-methyl-4-nitrocyclohexan-1-one
CID 10546950
(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
(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
CID 11905247
methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 102396649
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
CID 58078375
CID 58078375
(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde
CID 10912025
N-tert-butyl-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(furan-2-yl)methyl]prop-2-enamide
CID 101089540
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 154478975

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C2O[C@](C=O)(OC)OC1[C@H](c1ccco1)[C@@H]([N+](=O)[O-])[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is PHGBVDNEMUAPIJ-JLVXSOJYSA-N. The full InChI is InChI=1S/C20H29NO8Si/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/h8-11,14-18H,1H2,2-7H3/t14-,15-,16?,17?,18+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102339249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).