(3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde

C15H28O5Si — CID 11674102

IUPAC(3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde
SMILESCO[C@]1(C)C[C@@]2(CO2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O1
InChIInChI=1S/C15H28O5Si/c1-13(2,3)21(6,7)20-12-11(8-16)19-14(4,17-5)9-15(12)10-18-15/h8,11-12H,9-10H2,1-7H3/t11-,12-,14+,15-/m1/s1
InChIKeyPGUXJCUBSOYISL-RJZRQDKASA-N
MW316.47 g/mol
LogP2.50
Rot. Bonds4

About (3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde

(3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde (PubChem CID 11674102) has the molecular formula C15H28O5Si and a molecular weight of 316.47 g/mol. Its IUPAC name is (3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde.

Molecular Properties

Compound Name(3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde
PubChem CID11674102
Molecular FormulaC15H28O5Si
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name(3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde
SMILESCO[C@]1(C)C[C@@]2(CO2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O1
InChIInChI=1S/C15H28O5Si/c1-13(2,3)21(6,7)20-12-11(8-16)19-14(4,17-5)9-15(12)10-18-15/h8,11-12H,9-10H2,1-7H3/t11-,12-,14+,15-/m1/s1
InChIKeyPGUXJCUBSOYISL-RJZRQDKASA-N
XLogP2.50
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]-2-methoxyacetaldehyde
CID 57720372
(3R,4R,5S)-4-(triethylsilyloxy)-1,6-dioxaspiro[2.5]octane-5-carbaldehyde
CID 58359316
(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxane-2-carbaldehyde
CID 88353211
(4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10830300

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde?
The IUPAC name of (3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde (CID 11674102) is (3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde.
What is the SMILES notation for (3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde?
The canonical SMILES for (3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde is CO[C@]1(C)C[C@@]2(CO2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O1.
What is the InChIKey of (3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde?
The InChIKey is PGUXJCUBSOYISL-RJZRQDKASA-N. The full InChI is InChI=1S/C15H28O5Si/c1-13(2,3)21(6,7)20-12-11(8-16)19-14(4,17-5)9-15(12)10-18-15/h8,11-12H,9-10H2,1-7H3/t11-,12-,14+,15-/m1/s1.
What are the key properties of (3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde?
(3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde has a molecular weight of 316.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde is sourced from PubChem (CID 11674102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).