(E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol

C16H30O3Si2 — CID 101142460

IUPAC(E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol
SMILESCC1(C)OC[C@@H]([C@@](O)(C#C[Si](C)(C)C)/C=C/[Si](C)(C)C)O1
InChIInChI=1S/C16H30O3Si2/c1-15(2)18-13-14(19-15)16(17,9-11-20(3,4)5)10-12-21(6,7)8/h9,11,14,17H,13H2,1-8H3/b11-9+/t14-,16-/m0/s1
InChIKeyAZWRSFMWSKPHKF-NBRGXKJWSA-N
MW326.59 g/mol
LogP3.18
Rot. Bonds3

About (E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol

(E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol (PubChem CID 101142460) has the molecular formula C16H30O3Si2 and a molecular weight of 326.59 g/mol. Its IUPAC name is (E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol.

Molecular Properties

Compound Name(E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol
PubChem CID101142460
Molecular FormulaC16H30O3Si2
Molecular Weight326.59 g/mol
Exact Mass326.17
IUPAC Name(E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol
SMILESCC1(C)OC[C@@H]([C@@](O)(C#C[Si](C)(C)C)/C=C/[Si](C)(C)C)O1
InChIInChI=1S/C16H30O3Si2/c1-15(2)18-13-14(19-15)16(17,9-11-20(3,4)5)10-12-21(6,7)8/h9,11,14,17H,13H2,1-8H3/b11-9+/t14-,16-/m0/s1
InChIKeyAZWRSFMWSKPHKF-NBRGXKJWSA-N
XLogP3.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol
CID 11401146
(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol
CID 101142461

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol?
The IUPAC name of (E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol (CID 101142460) is (E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol.
What is the SMILES notation for (E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol?
The canonical SMILES for (E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol is CC1(C)OC[C@@H]([C@@](O)(C#C[Si](C)(C)C)/C=C/[Si](C)(C)C)O1.
What is the InChIKey of (E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol?
The InChIKey is AZWRSFMWSKPHKF-NBRGXKJWSA-N. The full InChI is InChI=1S/C16H30O3Si2/c1-15(2)18-13-14(19-15)16(17,9-11-20(3,4)5)10-12-21(6,7)8/h9,11,14,17H,13H2,1-8H3/b11-9+/t14-,16-/m0/s1.
What are the key properties of (E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol?
(E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol has a molecular weight of 326.59 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,5-bis(trimethylsilyl)pent-1-en-4-yn-3-ol is sourced from PubChem (CID 101142460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).