(3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde

C23H42O7Si — CID 10884992

IUPAC(3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(C=O)CCCCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H42O7Si/c1-20(2,3)31(8,9)26-13-11-10-12-23(15-24)17(16-14-25-21(4,5)28-16)27-19-18(23)29-22(6,7)30-19/h15-19H,10-14H2,1-9H3/t16-,17-,18+,19-,23-/m1/s1
InChIKeyGEMSTWKEYKLXQQ-BYXWFHEMSA-N
MW458.67 g/mol
LogP4.39
Rot. Bonds8

About (3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde

(3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde (PubChem CID 10884992) has the molecular formula C23H42O7Si and a molecular weight of 458.67 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde
PubChem CID10884992
Molecular FormulaC23H42O7Si
Molecular Weight458.67 g/mol
Exact Mass458.27
IUPAC Name(3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde
SMILESCC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(C=O)CCCCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H42O7Si/c1-20(2,3)31(8,9)26-13-11-10-12-23(15-24)17(16-14-25-21(4,5)28-16)27-19-18(23)29-22(6,7)30-19/h15-19H,10-14H2,1-9H3/t16-,17-,18+,19-,23-/m1/s1
InChIKeyGEMSTWKEYKLXQQ-BYXWFHEMSA-N
XLogP4.39
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde with MolForge

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Related Compounds

(2R,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 10008354
(2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 10053899
(2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 10370928
methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10371206
(2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde
CID 10497521
methyl 2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-ethylbutanoate
CID 10994192
methyl (2R,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11758146

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde?
The IUPAC name of (3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde (CID 10884992) is (3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde.
What is the SMILES notation for (3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde?
The canonical SMILES for (3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde is CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(C=O)CCCCO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde?
The InChIKey is GEMSTWKEYKLXQQ-BYXWFHEMSA-N. The full InChI is InChI=1S/C23H42O7Si/c1-20(2,3)31(8,9)26-13-11-10-12-23(15-24)17(16-14-25-21(4,5)28-16)27-19-18(23)29-22(6,7)30-19/h15-19H,10-14H2,1-9H3/t16-,17-,18+,19-,23-/m1/s1.
What are the key properties of (3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde?
(3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde has a molecular weight of 458.67 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde is sourced from PubChem (CID 10884992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).