(3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol

C28H54O8Si — CID 159148604

IUPAC(3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
SMILESC=C[C@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO.C=C[C@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O4Si.C11H20O4/c1-10-13(18)12(2)15-14(20-17(6,7)21-15)11-19-22(8,9)16(3,4)5;1-5-8(13)7(2)10-9(6-12)14-11(3,4)15-10/h10,12-15,18H,1,11H2,2-9H3;5,7-10,12-13H,1,6H2,2-4H3/t12-,13-,14-,15+;7-,8-,9-,10+/m00/s1
InChIKeyKIZLVCTXJZEVEQ-FPQOUULGSA-N
MW546.82 g/mol
LogP4.39
Rot. Bonds10

About (3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol

(3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol (PubChem CID 159148604) has the molecular formula C28H54O8Si and a molecular weight of 546.82 g/mol. Its IUPAC name is (3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
PubChem CID159148604
Molecular FormulaC28H54O8Si
Molecular Weight546.82 g/mol
Exact Mass546.36
IUPAC Name(3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
SMILESC=C[C@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO.C=C[C@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O4Si.C11H20O4/c1-10-13(18)12(2)15-14(20-17(6,7)21-15)11-19-22(8,9)16(3,4)5;1-5-8(13)7(2)10-9(6-12)14-11(3,4)15-10/h10,12-15,18H,1,11H2,2-9H3;5,7-10,12-13H,1,6H2,2-4H3/t12-,13-,14-,15+;7-,8-,9-,10+/m00/s1
InChIKeyKIZLVCTXJZEVEQ-FPQOUULGSA-N
XLogP4.39
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.82
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
The IUPAC name of (3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol (CID 159148604) is (3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol.
What is the SMILES notation for (3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
The canonical SMILES for (3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol is C=C[C@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO.C=C[C@H](O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
The InChIKey is KIZLVCTXJZEVEQ-FPQOUULGSA-N. The full InChI is InChI=1S/C17H34O4Si.C11H20O4/c1-10-13(18)12(2)15-14(20-17(6,7)21-15)11-19-22(8,9)16(3,4)5;1-5-8(13)7(2)10-9(6-12)14-11(3,4)15-10/h10,12-15,18H,1,11H2,2-9H3;5,7-10,12-13H,1,6H2,2-4H3/t12-,13-,14-,15+;7-,8-,9-,10+/m00/s1.
What are the key properties of (3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol?
(3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol has a molecular weight of 546.82 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;(3S,4S)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol is sourced from PubChem (CID 159148604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).