(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde

C14H24O2Si — CID 10912025

IUPAC(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C[C@]12C=O
InChIInChI=1S/C14H24O2Si/c1-10-12(7-11-8-14(10,11)9-15)16-17(5,6)13(2,3)4/h9,11-12H,1,7-8H2,2-6H3/t11-,12+,14+/m1/s1
InChIKeyAGPDTINUMBHVSF-DYEKYZERSA-N
MW252.43 g/mol
LogP3.54
Rot. Bonds3

About (1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde

(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde (PubChem CID 10912025) has the molecular formula C14H24O2Si and a molecular weight of 252.43 g/mol. Its IUPAC name is (1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde
PubChem CID10912025
Molecular FormulaC14H24O2Si
Molecular Weight252.43 g/mol
Exact Mass252.15
IUPAC Name(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C[C@]12C=O
InChIInChI=1S/C14H24O2Si/c1-10-12(7-11-8-14(10,11)9-15)16-17(5,6)13(2,3)4/h9,11-12H,1,7-8H2,2-6H3/t11-,12+,14+/m1/s1
InChIKeyAGPDTINUMBHVSF-DYEKYZERSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-methylidenecyclohexene-1-carbaldehyde
CID 11022793
cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91867254
(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-methylidenecyclohexane-1,3-diol
CID 89472494
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
CID 10622375
(2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
CID 101099401
(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
CID 18654178
tert-butyl-dimethyl-[(4-methylidene-2,3-dihydro-1H-naphthalen-1-yl)oxy]silane
CID 134980286
tert-butyl-[(1R,2E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-butylidene-3-methylidenecyclopentyl]oxy-dimethylsilane
CID 102472548
3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dichlorophenyl)cyclobutane-1-carbaldehyde
CID 90266303
CID 159058728
CID 159058728
(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
CID 11810208
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
CID 58858615

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde?
The IUPAC name of (1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde (CID 10912025) is (1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde.
What is the SMILES notation for (1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde?
The canonical SMILES for (1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde is C=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C[C@]12C=O.
What is the InChIKey of (1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde?
The InChIKey is AGPDTINUMBHVSF-DYEKYZERSA-N. The full InChI is InChI=1S/C14H24O2Si/c1-10-12(7-11-8-14(10,11)9-15)16-17(5,6)13(2,3)4/h9,11-12H,1,7-8H2,2-6H3/t11-,12+,14+/m1/s1.
What are the key properties of (1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde?
(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde has a molecular weight of 252.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylidenebicyclo[3.1.0]hexane-1-carbaldehyde is sourced from PubChem (CID 10912025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).