(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid

C18H34O5Si — CID 101109245

IUPAC(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid
SMILESC=C[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)OC1CCCCO1
InChIInChI=1S/C18H34O5Si/c1-7-14(22-17-10-8-9-11-21-17)12-15(13-16(19)20)23-24(5,6)18(2,3)4/h7,14-15,17H,1,8-13H2,2-6H3,(H,19,20)/t14-,15+,17?/m1/s1
InChIKeyDSVVHCQUGDRSNF-CKDQBVIESA-N
MW358.55 g/mol
LogP4.34
Rot. Bonds9

About (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid

(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid (PubChem CID 101109245) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid.

Molecular Properties

Compound Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid
PubChem CID101109245
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid
SMILESC=C[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)OC1CCCCO1
InChIInChI=1S/C18H34O5Si/c1-7-14(22-17-10-8-9-11-21-17)12-15(13-16(19)20)23-24(5,6)18(2,3)4/h7,14-15,17H,1,8-13H2,2-6H3,(H,19,20)/t14-,15+,17?/m1/s1
InChIKeyDSVVHCQUGDRSNF-CKDQBVIESA-N
XLogP4.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 54.34
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 (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid?
The IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid (CID 101109245) is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid.
What is the SMILES notation for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid?
The canonical SMILES for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid is C=C[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)OC1CCCCO1.
What is the InChIKey of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid?
The InChIKey is DSVVHCQUGDRSNF-CKDQBVIESA-N. The full InChI is InChI=1S/C18H34O5Si/c1-7-14(22-17-10-8-9-11-21-17)12-15(13-16(19)20)23-24(5,6)18(2,3)4/h7,14-15,17H,1,8-13H2,2-6H3,(H,19,20)/t14-,15+,17?/m1/s1.
What are the key properties of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid?
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid has a molecular weight of 358.55 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)hept-6-enoic acid is sourced from PubChem (CID 101109245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).