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

C32H62O8Si — CID 161055244

IUPAC(2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO.C=CC[C@](C)(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O4Si.C13H24O4/c1-11-12-19(8,20)14(2)16-15(22-18(6,7)23-16)13-21-24(9,10)17(3,4)5;1-6-7-13(5,15)9(2)11-10(8-14)16-12(3,4)17-11/h11,14-16,20H,1,12-13H2,2-10H3;6,9-11,14-15H,1,7-8H2,2-5H3/t14-,15+,16-,19+;9-,10+,11-,13+/m11/s1
InChIKeyUCQUHYBZMQIIOM-QFUJPFFUSA-N
MW602.93 g/mol
LogP5.95
Rot. Bonds12

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

(2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol (PubChem CID 161055244) has the molecular formula C32H62O8Si and a molecular weight of 602.93 g/mol. Its IUPAC name is (2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol
PubChem CID161055244
Molecular FormulaC32H62O8Si
Molecular Weight602.93 g/mol
Exact Mass602.42
IUPAC Name(2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol
SMILESC=CC[C@](C)(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO.C=CC[C@](C)(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H38O4Si.C13H24O4/c1-11-12-19(8,20)14(2)16-15(22-18(6,7)23-16)13-21-24(9,10)17(3,4)5;1-6-7-13(5,15)9(2)11-10(8-14)16-12(3,4)17-11/h11,14-16,20H,1,12-13H2,2-10H3;6,9-11,14-15H,1,7-8H2,2-5H3/t14-,15+,16-,19+;9-,10+,11-,13+/m11/s1
InChIKeyUCQUHYBZMQIIOM-QFUJPFFUSA-N
XLogP5.95
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.93
LogP ≤ 55.95
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'}

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

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Related Compounds

(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]-4-methylpentan-1-ol
CID 53248148
(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-5-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentane-1,4-diol
CID 11014236
(1R,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 11038280
(3R)-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]pent-4-en-1-ol
CID 11760912
(2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol
CID 59071257
(2S,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-ol
CID 59071276
(2S,3R)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-ol
CID 157318667
(2S,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-ol;(2S,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-ol
CID 157589051
(3S,4R)-4-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol
CID 157974043
(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
(2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpentan-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpentan-3-ol
CID 160058588
tert-butyl-[2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 160868640

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol?
The IUPAC name of (2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol (CID 161055244) is (2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol.
What is the SMILES notation for (2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol?
The canonical SMILES for (2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol is C=CC[C@](C)(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO.C=CC[C@](C)(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 (2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol?
The InChIKey is UCQUHYBZMQIIOM-QFUJPFFUSA-N. The full InChI is InChI=1S/C19H38O4Si.C13H24O4/c1-11-12-19(8,20)14(2)16-15(22-18(6,7)23-16)13-21-24(9,10)17(3,4)5;1-6-7-13(5,15)9(2)11-10(8-14)16-12(3,4)17-11/h11,14-16,20H,1,12-13H2,2-10H3;6,9-11,14-15H,1,7-8H2,2-5H3/t14-,15+,16-,19+;9-,10+,11-,13+/m11/s1.
What are the key properties of (2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol?
(2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol has a molecular weight of 602.93 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol is sourced from PubChem (CID 161055244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).