(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol

C21H38O3Si — CID 11187729

IUPAC(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@H](O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H38O3Si/c1-9-10-19-12-17(3)14-20(24-19)13-16(2)11-18(22)15-23-25(7,8)21(4,5)6/h9,13,18-20,22H,1,3,10-12,14-15H2,2,4-8H3/b16-13+/t18-,19-,20+/m0/s1
InChIKeyZWVXGDGDTBNACU-RUSQURGQSA-N
MW366.62 g/mol
LogP5.39
Rot. Bonds8

About (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol

(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol (PubChem CID 11187729) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol
PubChem CID11187729
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@H](O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H38O3Si/c1-9-10-19-12-17(3)14-20(24-19)13-16(2)11-18(22)15-23-25(7,8)21(4,5)6/h9,13,18-20,22H,1,3,10-12,14-15H2,2,4-8H3/b16-13+/t18-,19-,20+/m0/s1
InChIKeyZWVXGDGDTBNACU-RUSQURGQSA-N
XLogP5.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol?
The IUPAC name of (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol (CID 11187729) is (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol.
What is the SMILES notation for (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol?
The canonical SMILES for (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol is C=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@H](O)CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol?
The InChIKey is ZWVXGDGDTBNACU-RUSQURGQSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-9-10-19-12-17(3)14-20(24-19)13-16(2)11-18(22)15-23-25(7,8)21(4,5)6/h9,13,18-20,22H,1,3,10-12,14-15H2,2,4-8H3/b16-13+/t18-,19-,20+/m0/s1.
What are the key properties of (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol?
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol has a molecular weight of 366.62 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol is sourced from PubChem (CID 11187729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).