(1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde

C19H38O4Si2 — CID 10810215

IUPAC(1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C19H38O4Si2/c1-18(2,3)24(7,8)22-14-11-13(12-20)15(17-16(14)21-17)23-25(9,10)19(4,5)6/h12-17H,11H2,1-10H3/t13-,14+,15-,16-,17+/m0/s1
InChIKeyJGYYYEPCTLSJBZ-BQJWPVKWSA-N
MW386.68 g/mol
LogP4.75
Rot. Bonds5

About (1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde

(1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde (PubChem CID 10810215) has the molecular formula C19H38O4Si2 and a molecular weight of 386.68 g/mol. Its IUPAC name is (1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde
PubChem CID10810215
Molecular FormulaC19H38O4Si2
Molecular Weight386.68 g/mol
Exact Mass386.23
IUPAC Name(1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C19H38O4Si2/c1-18(2,3)24(7,8)22-14-11-13(12-20)15(17-16(14)21-17)23-25(9,10)19(4,5)6/h12-17H,11H2,1-10H3/t13-,14+,15-,16-,17+/m0/s1
InChIKeyJGYYYEPCTLSJBZ-BQJWPVKWSA-N
XLogP4.75
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11827413
[(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate
CID 134836940
2-[(2R)-3-[(3R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetaldehyde
CID 140666026
(3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbaldehyde
CID 169294460
methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 171461759
methyl (1R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 171461761
2-[(2R,3R)-3-[(3R,4S,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]acetaldehyde
CID 173744504
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 10002818
(1S,2S,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10601965
1-[(1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one
CID 10741802
(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde
CID 10762769
1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one
CID 10765587

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde?
The IUPAC name of (1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde (CID 10810215) is (1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde.
What is the SMILES notation for (1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde?
The canonical SMILES for (1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=O.
What is the InChIKey of (1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde?
The InChIKey is JGYYYEPCTLSJBZ-BQJWPVKWSA-N. The full InChI is InChI=1S/C19H38O4Si2/c1-18(2,3)24(7,8)22-14-11-13(12-20)15(17-16(14)21-17)23-25(9,10)19(4,5)6/h12-17H,11H2,1-10H3/t13-,14+,15-,16-,17+/m0/s1.
What are the key properties of (1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde?
(1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde has a molecular weight of 386.68 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde is sourced from PubChem (CID 10810215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).