(3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane

C21H42O6Si — CID 22831567

IUPAC(3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane
SMILESC=CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12.CC(C)(C)[Si](C)(C)C
InChIInChI=1S/C14H24O6.C7H18Si/c1-4-5-6-7-17-13-12-11(19-14(2,3)20-12)10(16)9(8-15)18-13;1-7(2,3)8(4,5)6/h4,9-13,15-16H,1,5-8H2,2-3H3;1-6H3/t9-,10-,11+,12+,13+;/m1./s1
InChIKeyHFMIVOYSCRCENC-GGEDQZLASA-N
MW418.65 g/mol
LogP3.69
Rot. Bonds6

About (3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane

(3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane (PubChem CID 22831567) has the molecular formula C21H42O6Si and a molecular weight of 418.65 g/mol. Its IUPAC name is (3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane.

Molecular Properties

Compound Name(3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane
PubChem CID22831567
Molecular FormulaC21H42O6Si
Molecular Weight418.65 g/mol
Exact Mass418.28
IUPAC Name(3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane
SMILESC=CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12.CC(C)(C)[Si](C)(C)C
InChIInChI=1S/C14H24O6.C7H18Si/c1-4-5-6-7-17-13-12-11(19-14(2,3)20-12)10(16)9(8-15)18-13;1-7(2,3)8(4,5)6/h4,9-13,15-16H,1,5-8H2,2-3H3;1-6H3/t9-,10-,11+,12+,13+;/m1./s1
InChIKeyHFMIVOYSCRCENC-GGEDQZLASA-N
XLogP3.69
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.65
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane?
The IUPAC name of (3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane (CID 22831567) is (3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane.
What is the SMILES notation for (3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane?
The canonical SMILES for (3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane is C=CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12.CC(C)(C)[Si](C)(C)C.
What is the InChIKey of (3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane?
The InChIKey is HFMIVOYSCRCENC-GGEDQZLASA-N. The full InChI is InChI=1S/C14H24O6.C7H18Si/c1-4-5-6-7-17-13-12-11(19-14(2,3)20-12)10(16)9(8-15)18-13;1-7(2,3)8(4,5)6/h4,9-13,15-16H,1,5-8H2,2-3H3;1-6H3/t9-,10-,11+,12+,13+;/m1./s1.
What are the key properties of (3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane?
(3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane has a molecular weight of 418.65 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane is sourced from PubChem (CID 22831567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).