(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol

C24H44O7Si — CID 10896029

IUPAC(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol
SMILESCOCOC[C@]12CCC(C)=C[C@H]1O[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@@H](OCOC)[C@]21C
InChIInChI=1S/C24H44O7Si/c1-17-10-11-23(14-28-15-26-6)20(12-17)30-24(31-32(8,9)21(2,3)4)18(25)13-19(22(23,24)5)29-16-27-7/h12,18-20,25H,10-11,13-16H2,1-9H3/t18-,19+,20+,22+,23+,24-/m0/s1
InChIKeyAWUDLJQCSOUTJV-MCIGMTSASA-N
MW472.70 g/mol
LogP4.21
Rot. Bonds9

About (1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol

(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol (PubChem CID 10896029) has the molecular formula C24H44O7Si and a molecular weight of 472.70 g/mol. Its IUPAC name is (1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol.

Molecular Properties

Compound Name(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol
PubChem CID10896029
Molecular FormulaC24H44O7Si
Molecular Weight472.70 g/mol
Exact Mass472.29
IUPAC Name(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol
SMILESCOCOC[C@]12CCC(C)=C[C@H]1O[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@@H](OCOC)[C@]21C
InChIInChI=1S/C24H44O7Si/c1-17-10-11-23(14-28-15-26-6)20(12-17)30-24(31-32(8,9)21(2,3)4)18(25)13-19(22(23,24)5)29-16-27-7/h12,18-20,25H,10-11,13-16H2,1-9H3/t18-,19+,20+,22+,23+,24-/m0/s1
InChIKeyAWUDLJQCSOUTJV-MCIGMTSASA-N
XLogP4.21
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol with MolForge

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Related Compounds

Chartarene A
CID 156581535
Chartarene B
CID 156581536
[(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-yl] methanesulfonate
CID 11028033
1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol
CID 11261453
(1S,3E,7E,11S,12E,15S,16R,17R,20S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20,21-triol
CID 11466773
[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]methanol
CID 11662117
[(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 44521738
3a-(Hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol
CID 163109469
2-[(6,8a,8b-Trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163113023
(1R,3E,7E,11S,12E,15S,16R,17R,20S)-11-[tert-butyl(dimethyl)silyl]oxy-1,4,8,12,17-pentamethyl-19-oxatricyclo[13.6.0.016,20]henicosa-3,7,12-triene-16,20-diol
CID 177599774

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol?
The IUPAC name of (1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol (CID 10896029) is (1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol.
What is the SMILES notation for (1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol?
The canonical SMILES for (1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol is COCOC[C@]12CCC(C)=C[C@H]1O[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@@H](OCOC)[C@]21C.
What is the InChIKey of (1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol?
The InChIKey is AWUDLJQCSOUTJV-MCIGMTSASA-N. The full InChI is InChI=1S/C24H44O7Si/c1-17-10-11-23(14-28-15-26-6)20(12-17)30-24(31-32(8,9)21(2,3)4)18(25)13-19(22(23,24)5)29-16-27-7/h12,18-20,25H,10-11,13-16H2,1-9H3/t18-,19+,20+,22+,23+,24-/m0/s1.
What are the key properties of (1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol?
(1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol has a molecular weight of 472.70 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,4aR,8aR,8bS)-3a-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-8a-(methoxymethoxymethyl)-6,8b-dimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3-ol is sourced from PubChem (CID 10896029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).