[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate

C32H52O5Si — CID 135007542

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate
SMILESC=C(C)CC(CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C/C=C(/C)C[C@H](O)/C=C/C[C@H]1CC(=C)C[C@@H](C(=C)C)O1
InChIInChI=1S/C32H52O5Si/c1-23(2)18-29(22-35-38(10,11)32(7,8)9)37-31(34)17-12-14-25(5)19-27(33)15-13-16-28-20-26(6)21-30(36-28)24(3)4/h12-15,17,27-30,33H,1,3,6,16,18-22H2,2,4-5,7-11H3/b15-13+,17-12+,25-14-/t27-,28+,29?,30+/m1/s1
InChIKeyCECPYIYABZSJJG-VPHACCRNSA-N
MW544.85 g/mol
LogP7.77
Rot. Bonds14

About [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate

[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate (PubChem CID 135007542) has the molecular formula C32H52O5Si and a molecular weight of 544.85 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate
PubChem CID135007542
Molecular FormulaC32H52O5Si
Molecular Weight544.85 g/mol
Exact Mass544.36
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate
SMILESC=C(C)CC(CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C/C=C(/C)C[C@H](O)/C=C/C[C@H]1CC(=C)C[C@@H](C(=C)C)O1
InChIInChI=1S/C32H52O5Si/c1-23(2)18-29(22-35-38(10,11)32(7,8)9)37-31(34)17-12-14-25(5)19-27(33)15-13-16-28-20-26(6)21-30(36-28)24(3)4/h12-15,17,27-30,33H,1,3,6,16,18-22H2,2,4-5,7-11H3/b15-13+,17-12+,25-14-/t27-,28+,29?,30+/m1/s1
InChIKeyCECPYIYABZSJJG-VPHACCRNSA-N
XLogP7.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.85
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate (CID 135007542) is [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate is C=C(C)CC(CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C/C=C(/C)C[C@H](O)/C=C/C[C@H]1CC(=C)C[C@@H](C(=C)C)O1.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate?
The InChIKey is CECPYIYABZSJJG-VPHACCRNSA-N. The full InChI is InChI=1S/C32H52O5Si/c1-23(2)18-29(22-35-38(10,11)32(7,8)9)37-31(34)17-12-14-25(5)19-27(33)15-13-16-28-20-26(6)21-30(36-28)24(3)4/h12-15,17,27-30,33H,1,3,6,16,18-22H2,2,4-5,7-11H3/b15-13+,17-12+,25-14-/t27-,28+,29?,30+/m1/s1.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate?
[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate has a molecular weight of 544.85 g/mol, XLogP of 7.77, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-7-hydroxy-5-methyl-10-[(2S,6S)-4-methylidene-6-prop-1-en-2-yloxan-2-yl]deca-2,4,8-trienoate is sourced from PubChem (CID 135007542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).