(1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol

C24H44O4Si2 — CID 5469986

IUPAC(1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESCC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H]([C@@H](O)C#C[Si](C)(C)C)C[C@H]2O1
InChIInChI=1S/C24H44O4Si2/c1-10-11-12-13-19(28-30(8,9)24(2,3)4)21-17-23-22(27-21)16-20(26-23)18(25)14-15-29(5,6)7/h11-12,18-23,25H,10,13,16-17H2,1-9H3/b12-11+/t18-,19-,20-,21+,22+,23+/m0/s1
InChIKeyDEWRPLOYTYQCKN-UPBXVLEXSA-N
MW452.78 g/mol
LogP5.29
Rot. Bonds7

About (1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol

(1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol (PubChem CID 5469986) has the molecular formula C24H44O4Si2 and a molecular weight of 452.78 g/mol. Its IUPAC name is (1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
PubChem CID5469986
Molecular FormulaC24H44O4Si2
Molecular Weight452.78 g/mol
Exact Mass452.28
IUPAC Name(1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
SMILESCC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H]([C@@H](O)C#C[Si](C)(C)C)C[C@H]2O1
InChIInChI=1S/C24H44O4Si2/c1-10-11-12-13-19(28-30(8,9)24(2,3)4)21-17-23-22(27-21)16-20(26-23)18(25)14-15-29(5,6)7/h11-12,18-23,25H,10,13,16-17H2,1-9H3/b12-11+/t18-,19-,20-,21+,22+,23+/m0/s1
InChIKeyDEWRPLOYTYQCKN-UPBXVLEXSA-N
XLogP5.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.78
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol with MolForge

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Related Compounds

(6aR,8S,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 101471318
[(2R,3R,5R)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2-(3-hydroxy-5-trimethylsilylpent-4-ynyl)oxolan-3-yl] acetate
CID 101747690
(6aR,8S)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 134830804
[(2R,3aS,5R,7Z,9aS)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-2-yl]methanol
CID 138963584
(6aR,8R,9S,9aS)-2,2,4,4-tetra(propan-2-yl)-8-prop-2-enyl-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 168140238
(1S)-1-[(2R,3aR,5S,6aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 393389
1-[2-[1-[Tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 3545122
1-[2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 5856890
(1R)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 10049551
(1R)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]prop-2-yn-1-ol
CID 10317669
[(2S,3aR,5R,6aR)-5-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]methanol
CID 10450947
(1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]prop-2-yn-1-ol
CID 10474928

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol?
The IUPAC name of (1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol (CID 5469986) is (1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol.
What is the SMILES notation for (1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol?
The canonical SMILES for (1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol is CC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H]([C@@H](O)C#C[Si](C)(C)C)C[C@H]2O1.
What is the InChIKey of (1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol?
The InChIKey is DEWRPLOYTYQCKN-UPBXVLEXSA-N. The full InChI is InChI=1S/C24H44O4Si2/c1-10-11-12-13-19(28-30(8,9)24(2,3)4)21-17-23-22(27-21)16-20(26-23)18(25)14-15-29(5,6)7/h11-12,18-23,25H,10,13,16-17H2,1-9H3/b12-11+/t18-,19-,20-,21+,22+,23+/m0/s1.
What are the key properties of (1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol?
(1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol has a molecular weight of 452.78 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol is sourced from PubChem (CID 5469986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).