(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol

C13H26O3Si — CID 135072414

IUPAC(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol
SMILESC=C=C(OC)C(O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-9-11(15-6)12(14)10(2)16-17(7,8)13(3,4)5/h10,12,14H,1H2,2-8H3/t10-,12?/m0/s1
InChIKeyPHPVPZVZXJTHAT-NUHJPDEHSA-N
MW258.43 g/mol
LogP3.07
Rot. Bonds5

About (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol (PubChem CID 135072414) has the molecular formula C13H26O3Si and a molecular weight of 258.43 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol
PubChem CID135072414
Molecular FormulaC13H26O3Si
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol
SMILESC=C=C(OC)C(O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O3Si/c1-9-11(15-6)12(14)10(2)16-17(7,8)13(3,4)5/h10,12,14H,1H2,2-8H3/t10-,12?/m0/s1
InChIKeyPHPVPZVZXJTHAT-NUHJPDEHSA-N
XLogP3.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol?
The IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol (CID 135072414) is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol.
What is the SMILES notation for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol?
The canonical SMILES for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol is C=C=C(OC)C(O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol?
The InChIKey is PHPVPZVZXJTHAT-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H26O3Si/c1-9-11(15-6)12(14)10(2)16-17(7,8)13(3,4)5/h10,12,14H,1H2,2-8H3/t10-,12?/m0/s1.
What are the key properties of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol?
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol has a molecular weight of 258.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxyhexa-4,5-dien-3-ol is sourced from PubChem (CID 135072414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).