[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol

C22H42O7Si — CID 138985050

IUPAC[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol
SMILESCOCO[C@H](/C=C/[C@H](C)CC1OCCO1)[C@@H]1O[C@@H](CO)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O7Si/c1-16(12-20-25-10-11-26-20)8-9-18(27-15-24-5)21-19(13-17(14-23)28-21)29-30(6,7)22(2,3)4/h8-9,16-21,23H,10-15H2,1-7H3/b9-8+/t16-,17+,18+,19-,21-/m0/s1
InChIKeyISMKQSWMJFIBBQ-AZPRWWGASA-N
MW446.66 g/mol
LogP3.47
Rot. Bonds11

About [(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol

[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol (PubChem CID 138985050) has the molecular formula C22H42O7Si and a molecular weight of 446.66 g/mol. Its IUPAC name is [(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol
PubChem CID138985050
Molecular FormulaC22H42O7Si
Molecular Weight446.66 g/mol
Exact Mass446.27
IUPAC Name[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol
SMILESCOCO[C@H](/C=C/[C@H](C)CC1OCCO1)[C@@H]1O[C@@H](CO)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O7Si/c1-16(12-20-25-10-11-26-20)8-9-18(27-15-24-5)21-19(13-17(14-23)28-21)29-30(6,7)22(2,3)4/h8-9,16-21,23H,10-15H2,1-7H3/b9-8+/t16-,17+,18+,19-,21-/m0/s1
InChIKeyISMKQSWMJFIBBQ-AZPRWWGASA-N
XLogP3.47
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 10805239
(3aS,4R,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-4H-1,3-benzodioxol-4-ol
CID 140808404
(2S,3R)-5-[(1S,2R,3R)-2,5-bis(methoxymethoxy)-3-methyl-1-(2-trimethylsilylethoxymethoxy)pentyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydrofuran-3-ol
CID 11203471
(1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol
CID 15953632
[(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3,6-dihydro-2H-pyran-6-yl]oxy-tert-butyl-dimethylsilane
CID 134973116
(3R,5R,6Z)-6-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-1-en-3-ol
CID 135073251
(Z,1S)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-2,3-bis(tributylstannyl)prop-2-en-1-ol
CID 138984961
(1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 138985048
(Z,1S)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11671877
1-[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-ol
CID 19782545
2-[((tert-Butyldimethylsilyl)oxy)methyl]-2-[(2R,3R)-2-hydr oxy-3-[(2-methoxyethoxy)methoxy]pent-4-enyl]-1,3-dioxolane
CID 54157985
(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
CID 58304496

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol?
The IUPAC name of [(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol (CID 138985050) is [(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol.
What is the SMILES notation for [(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol?
The canonical SMILES for [(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol is COCO[C@H](/C=C/[C@H](C)CC1OCCO1)[C@@H]1O[C@@H](CO)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol?
The InChIKey is ISMKQSWMJFIBBQ-AZPRWWGASA-N. The full InChI is InChI=1S/C22H42O7Si/c1-16(12-20-25-10-11-26-20)8-9-18(27-15-24-5)21-19(13-17(14-23)28-21)29-30(6,7)22(2,3)4/h8-9,16-21,23H,10-15H2,1-7H3/b9-8+/t16-,17+,18+,19-,21-/m0/s1.
What are the key properties of [(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol?
[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol has a molecular weight of 446.66 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol is sourced from PubChem (CID 138985050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).