[(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane

C29H52O8Si — CID 10875375

IUPAC[(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCCOC(C)O[C@H]1c2ccoc2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]2[C@@H](OC)C[C@@H](OCOCCOC)[C@]21C
InChIInChI=1S/C29H52O8Si/c1-12-33-20(3)36-27-21-13-14-34-26(21)25(37-38(10,11)28(4,5)6)19(2)24-22(31-9)17-23(29(24,27)7)35-18-32-16-15-30-8/h13-14,19-20,22-25,27H,12,15-18H2,1-11H3/t19-,20?,22-,23+,24+,25+,27-,29+/m0/s1
InChIKeyFFFACUSOJQHVLI-JACQVXKISA-N
MW556.81 g/mol
LogP6.48
Rot. Bonds13

About [(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane

[(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10875375) has the molecular formula C29H52O8Si and a molecular weight of 556.81 g/mol. Its IUPAC name is [(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10875375
Molecular FormulaC29H52O8Si
Molecular Weight556.81 g/mol
Exact Mass556.34
IUPAC Name[(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCCOC(C)O[C@H]1c2ccoc2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]2[C@@H](OC)C[C@@H](OCOCCOC)[C@]21C
InChIInChI=1S/C29H52O8Si/c1-12-33-20(3)36-27-21-13-14-34-26(21)25(37-38(10,11)28(4,5)6)19(2)24-22(31-9)17-23(29(24,27)7)35-18-32-16-15-30-8/h13-14,19-20,22-25,27H,12,15-18H2,1-11H3/t19-,20?,22-,23+,24+,25+,27-,29+/m0/s1
InChIKeyFFFACUSOJQHVLI-JACQVXKISA-N
XLogP6.48
TPSA77.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]methanol
CID 10318823
2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde
CID 10047327
tert-butyl-[(1R)-4-(1-ethoxyethoxy)-3-(3-trimethylsilylprop-2-ynoxymethyl)cyclopent-2-en-1-yl]oxy-dimethylsilane
CID 139787655
tert-butyl-[[(1S,2R,3R,4S)-3-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane
CID 170702891
tert-butyl-[[(1S,2R,4R,5S)-5-(1-ethoxyethoxy)-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-dimethylsilane
CID 172571390
tert-butyl-dimethyl-[[(1S,2S,3R,6S,7R,8R)-1,8,9,10-tetrachloro-6-(1-ethoxyethoxy)-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]silane
CID 10507121
(1S,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-13,13-dimethyltricyclo[7.4.1.01,6]tetradeca-5,10-dien-12-one
CID 99958815
(6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one
CID 10784503
[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6,17-bis(ethoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 131721281
(3aR,5S,5aS,6S,9S,9aR,9bR)-9-[tert-butyl(dimethyl)silyl]oxy-9b-[3-(methoxymethoxy)propyl]-2,3,3,5a-tetramethyl-6-(2-trimethylsilylethoxymethoxy)-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[a]naphthalen-5-ol
CID 11104126
methyl 2-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoate
CID 141177675
(3R,4S)-14-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methyltricyclo[7.4.1.01,6]tetradec-5-en-12-one
CID 117069656

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane (CID 10875375) is [(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane is CCOC(C)O[C@H]1c2ccoc2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]2[C@@H](OC)C[C@@H](OCOCCOC)[C@]21C.
What is the InChIKey of [(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is FFFACUSOJQHVLI-JACQVXKISA-N. The full InChI is InChI=1S/C29H52O8Si/c1-12-33-20(3)36-27-21-13-14-34-26(21)25(37-38(10,11)28(4,5)6)19(2)24-22(31-9)17-23(29(24,27)7)35-18-32-16-15-30-8/h13-14,19-20,22-25,27H,12,15-18H2,1-11H3/t19-,20?,22-,23+,24+,25+,27-,29+/m0/s1.
What are the key properties of [(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane?
[(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 556.81 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,5aS,6S,8R,8aS,9R)-9-(1-ethoxyethoxy)-6-methoxy-8-(2-methoxyethoxymethoxy)-5,8a-dimethyl-5,5a,6,7,8,9-hexahydro-4H-azuleno[6,5-b]furan-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10875375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).