(3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol

C17H32O4Si — CID 58535229

IUPAC(3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](O)C#CCCCC1OCCO1
InChIInChI=1S/C17H32O4Si/c1-17(2,3)22(4,5)21-12-11-15(18)9-7-6-8-10-16-19-13-14-20-16/h15-16,18H,6,8,10-14H2,1-5H3/t15-/m1/s1
InChIKeyOAFVLZBGMNYMGP-OAHLLOKOSA-N
MW328.53 g/mol
LogP3.31
Rot. Bonds7

About (3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol

(3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol (PubChem CID 58535229) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol.

Molecular Properties

Compound Name(3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol
PubChem CID58535229
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](O)C#CCCCC1OCCO1
InChIInChI=1S/C17H32O4Si/c1-17(2,3)22(4,5)21-12-11-15(18)9-7-6-8-10-16-19-13-14-20-16/h15-16,18H,6,8,10-14H2,1-5H3/t15-/m1/s1
InChIKeyOAFVLZBGMNYMGP-OAHLLOKOSA-N
XLogP3.31
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol?
The IUPAC name of (3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol (CID 58535229) is (3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol.
What is the SMILES notation for (3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol?
The canonical SMILES for (3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol is CC(C)(C)[Si](C)(C)OCC[C@H](O)C#CCCCC1OCCO1.
What is the InChIKey of (3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol?
The InChIKey is OAFVLZBGMNYMGP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-17(2,3)22(4,5)21-12-11-15(18)9-7-6-8-10-16-19-13-14-20-16/h15-16,18H,6,8,10-14H2,1-5H3/t15-/m1/s1.
What are the key properties of (3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol?
(3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol has a molecular weight of 328.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dioxolan-2-yl)oct-4-yn-3-ol is sourced from PubChem (CID 58535229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).