(E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol

C20H40O4Si — CID 102134601

IUPAC(E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol
SMILESC[C@H](C/C=C/C[C@@H]1COC(C)(C)O1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-16(11-9-10-12-17-15-22-20(5,6)24-17)18(21)13-14-23-25(7,8)19(2,3)4/h9-10,16-18,21H,11-15H2,1-8H3/b10-9+/t16-,17-,18+/m1/s1
InChIKeyCTTOOHKMMVILHT-FYGUHAFLSA-N
MW372.62 g/mol
LogP4.88
Rot. Bonds9

About (E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol

(E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol (PubChem CID 102134601) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is (E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol.

Molecular Properties

Compound Name(E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol
PubChem CID102134601
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name(E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol
SMILESC[C@H](C/C=C/C[C@@H]1COC(C)(C)O1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-16(11-9-10-12-17-15-22-20(5,6)24-17)18(21)13-14-23-25(7,8)19(2,3)4/h9-10,16-18,21H,11-15H2,1-8H3/b10-9+/t16-,17-,18+/m1/s1
InChIKeyCTTOOHKMMVILHT-FYGUHAFLSA-N
XLogP4.88
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol?
The IUPAC name of (E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol (CID 102134601) is (E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol.
What is the SMILES notation for (E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol?
The canonical SMILES for (E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol is C[C@H](C/C=C/C[C@@H]1COC(C)(C)O1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol?
The InChIKey is CTTOOHKMMVILHT-FYGUHAFLSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-16(11-9-10-12-17-15-22-20(5,6)24-17)18(21)13-14-23-25(7,8)19(2,3)4/h9-10,16-18,21H,11-15H2,1-8H3/b10-9+/t16-,17-,18+/m1/s1.
What are the key properties of (E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol?
(E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol has a molecular weight of 372.62 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloct-6-en-3-ol is sourced from PubChem (CID 102134601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).