(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol

C21H40O3Si — CID 52951899

IUPAC(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol
SMILESC=C(C)C[C@H](O)C[C@H]1CC[C@H]([C@@H](C=C(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H40O3Si/c1-15(2)12-17(22)14-18-10-11-19(23-18)20(13-16(3)4)24-25(8,9)21(5,6)7/h13,17-20,22H,1,10-12,14H2,2-9H3/t17-,18+,19+,20+/m0/s1
InChIKeyVXAWKWPYVVGMKK-MTQWCTHYSA-N
MW368.63 g/mol
LogP5.61
Rot. Bonds8

About (2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol

(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol (PubChem CID 52951899) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol
PubChem CID52951899
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol
SMILESC=C(C)C[C@H](O)C[C@H]1CC[C@H]([C@@H](C=C(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H40O3Si/c1-15(2)12-17(22)14-18-10-11-19(23-18)20(13-16(3)4)24-25(8,9)21(5,6)7/h13,17-20,22H,1,10-12,14H2,2-9H3/t17-,18+,19+,20+/m0/s1
InChIKeyVXAWKWPYVVGMKK-MTQWCTHYSA-N
XLogP5.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol with MolForge

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Related Compounds

(2R)-6-methyl-1-[2-[(Z,5S)-5-tri(propan-2-yl)silyloxyhept-3-enyl]-1,3-dioxolan-2-yl]hept-5-en-2-ol
CID 5471932
(1R)-1-[(2R,5R)-5-[(1R)-1-tri(propan-2-yl)silyloxytridecyl]oxolan-2-yl]prop-2-en-1-ol
CID 11846081
[(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,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]dec-9-en-1-ol
CID 10670138
[(4R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexen-1-yl]methanol
CID 14728050
(1R)-1-[(4S,5S)-5-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]tetradec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 158362038
(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
[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexen-1-yl]methanol
CID 177966094
(2R)-6-methyl-1-[2-[(5S)-5-tri(propan-2-yl)silyloxyhept-3-enyl]-1,3-dioxolan-2-yl]hept-5-en-2-ol
CID 401731
(1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]dec-9-en-1-ol
CID 10741127
(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
(1S,4S)-1-[(2S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-yl]-4-[(2S,5R,6S)-6-[(Z)-dec-1-enyl]-5-hydroxyoxan-2-yl]butane-1,4-diol
CID 10962851

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol?
The IUPAC name of (2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol (CID 52951899) is (2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol.
What is the SMILES notation for (2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol?
The canonical SMILES for (2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol is C=C(C)C[C@H](O)C[C@H]1CC[C@H]([C@@H](C=C(C)C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol?
The InChIKey is VXAWKWPYVVGMKK-MTQWCTHYSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-15(2)12-17(22)14-18-10-11-19(23-18)20(13-16(3)4)24-25(8,9)21(5,6)7/h13,17-20,22H,1,10-12,14H2,2-9H3/t17-,18+,19+,20+/m0/s1.
What are the key properties of (2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol?
(2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol has a molecular weight of 368.63 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]-4-methylpent-4-en-2-ol is sourced from PubChem (CID 52951899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).