[(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

C19H36O4Si — CID 10450947

IUPAC[(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
SMILESCC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H](CO)C[C@H]2O1
InChIInChI=1S/C19H36O4Si/c1-7-8-9-10-15(23-24(5,6)19(2,3)4)17-12-18-16(22-17)11-14(13-20)21-18/h8-9,14-18,20H,7,10-13H2,1-6H3/b9-8+/t14-,15-,16+,17+,18+/m0/s1
InChIKeyALLFJIROSZOFBA-SRSSEHASSA-N
MW356.58 g/mol
LogP4.04
Rot. Bonds7

About [(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

[(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 (PubChem CID 10450947) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10450947
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name[(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
SMILESCC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H](CO)C[C@H]2O1
InChIInChI=1S/C19H36O4Si/c1-7-8-9-10-15(23-24(5,6)19(2,3)4)17-12-18-16(22-17)11-14(13-20)21-18/h8-9,14-18,20H,7,10-13H2,1-6H3/b9-8+/t14-,15-,16+,17+,18+/m0/s1
InChIKeyALLFJIROSZOFBA-SRSSEHASSA-N
XLogP4.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
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'}

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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
(1R)-1-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]but-3-en-1-ol
CID 11179481
(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
(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
[(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol
CID 138963627
(1S)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]dec-9-en-1-ol
CID 10670138
(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol
CID 123678012
(3aR,4S,6Z,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol
CID 140663270
(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
(3S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(3-hydroxypropyl)oxan-3-ol
CID 173756638
(3aR,6Z,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol
CID 173808272

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@H]2O[C@H](CO)C[C@H]2O1.
What is the InChIKey of [(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?
The InChIKey is ALLFJIROSZOFBA-SRSSEHASSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-7-8-9-10-15(23-24(5,6)19(2,3)4)17-12-18-16(22-17)11-14(13-20)21-18/h8-9,14-18,20H,7,10-13H2,1-6H3/b9-8+/t14-,15-,16+,17+,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 356.58 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 [(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 is sourced from PubChem (CID 10450947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).