(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

C21H36O4Si — CID 10474928

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]prop-2-yn-1-ol
SMILESC#C[C@H](O)[C@@H]1C[C@H]2O[C@@H]([C@H](C/C=C/CC)O[Si](C)(C)C(C)(C)C)C[C@H]2O1
InChIInChI=1S/C21H36O4Si/c1-8-10-11-12-16(25-26(6,7)21(3,4)5)18-14-20-19(24-18)13-17(23-20)15(22)9-2/h2,10-11,15-20,22H,8,12-14H2,1,3-7H3/b11-10+/t15-,16-,17-,18+,19+,20+/m0/s1
InChIKeyHXBRYSJYXXJXSQ-IYFGRMEWSA-N
MW380.60 g/mol
LogP4.04
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]prop-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]prop-2-yn-1-ol (PubChem CID 10474928) has the molecular formula C21H36O4Si and a molecular weight of 380.60 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]prop-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]prop-2-yn-1-ol
PubChem CID10474928
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
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]prop-2-yn-1-ol
SMILESC#C[C@H](O)[C@@H]1C[C@H]2O[C@@H]([C@H](C/C=C/CC)O[Si](C)(C)C(C)(C)C)C[C@H]2O1
InChIInChI=1S/C21H36O4Si/c1-8-10-11-12-16(25-26(6,7)21(3,4)5)18-14-20-19(24-18)13-17(23-20)15(22)9-2/h2,10-11,15-20,22H,8,12-14H2,1,3-7H3/b11-10+/t15-,16-,17-,18+,19+,20+/m0/s1
InChIKeyHXBRYSJYXXJXSQ-IYFGRMEWSA-N
XLogP4.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.04
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]prop-2-yn-1-ol with MolForge

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Related Compounds

(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
[(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
(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
(2R,3R,5R)-5-[(1S,3E)-1-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-3-hexen-1-yl]tetrahydro-2-[(2E)-5-(trimethylsilyl)-2-penten-4-yn-1-yl]-3-furanol
CID 10928262
(2R,3aR,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-ol
CID 11046141
(1S)-1-[(2R,3aS,5R,6R,8Z,10aS)-5-ethyl-6-triethylsilyloxy-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-2-yl]ethane-1,2-diol
CID 11246165
(2S)-2-[(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]-2-triethylsilyloxyethanol
CID 11432032

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]prop-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]prop-2-yn-1-ol (CID 10474928) 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]prop-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]prop-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]prop-2-yn-1-ol is C#C[C@H](O)[C@@H]1C[C@H]2O[C@@H]([C@H](C/C=C/CC)O[Si](C)(C)C(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]prop-2-yn-1-ol?
The InChIKey is HXBRYSJYXXJXSQ-IYFGRMEWSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-8-10-11-12-16(25-26(6,7)21(3,4)5)18-14-20-19(24-18)13-17(23-20)15(22)9-2/h2,10-11,15-20,22H,8,12-14H2,1,3-7H3/b11-10+/t15-,16-,17-,18+,19+,20+/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]prop-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]prop-2-yn-1-ol has a molecular weight of 380.60 g/mol, XLogP of 4.04, 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]prop-2-yn-1-ol is sourced from PubChem (CID 10474928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).