(Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol

C22H38O6Si — CID 11774641

IUPAC(Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol
SMILESC#CC1=C[C@@H](OC(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1/C=C(/CO)OCOC
InChIInChI=1S/C22H38O6Si/c1-10-17-11-21(27-16(2)3)28-20(14-26-29(8,9)22(4,5)6)19(17)12-18(13-23)25-15-24-7/h1,11-12,16,19-21,23H,13-15H2,2-9H3/b18-12-/t19-,20+,21-/m0/s1
InChIKeyAGAFJUHKLIFODX-SMAOZERFSA-N
MW426.63 g/mol
LogP3.83
Rot. Bonds10

About (Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol

(Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol (PubChem CID 11774641) has the molecular formula C22H38O6Si and a molecular weight of 426.63 g/mol. Its IUPAC name is (Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol
PubChem CID11774641
Molecular FormulaC22H38O6Si
Molecular Weight426.63 g/mol
Exact Mass426.24
IUPAC Name(Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol
SMILESC#CC1=C[C@@H](OC(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1/C=C(/CO)OCOC
InChIInChI=1S/C22H38O6Si/c1-10-17-11-21(27-16(2)3)28-20(14-26-29(8,9)22(4,5)6)19(17)12-18(13-23)25-15-24-7/h1,11-12,16,19-21,23H,13-15H2,2-9H3/b18-12-/t19-,20+,21-/m0/s1
InChIKeyAGAFJUHKLIFODX-SMAOZERFSA-N
XLogP3.83
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol?
The IUPAC name of (Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol (CID 11774641) is (Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol.
What is the SMILES notation for (Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol?
The canonical SMILES for (Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol is C#CC1=C[C@@H](OC(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1/C=C(/CO)OCOC.
What is the InChIKey of (Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol?
The InChIKey is AGAFJUHKLIFODX-SMAOZERFSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-10-17-11-21(27-16(2)3)28-20(14-26-29(8,9)22(4,5)6)19(17)12-18(13-23)25-15-24-7/h1,11-12,16,19-21,23H,13-15H2,2-9H3/b18-12-/t19-,20+,21-/m0/s1.
What are the key properties of (Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol?
(Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol has a molecular weight of 426.63 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl]-2-(methoxymethoxy)prop-2-en-1-ol is sourced from PubChem (CID 11774641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).