[(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate

C32H56O7Si — CID 25053026

IUPAC[(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C\[C@H](C)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O7Si/c1-13-20(2)18-25(33)36-27-22(4)19-23-26(39-40(11,12)29(5,6)7)21(3)14-16-30(8,9)24-15-17-31(10,38-24)28(34)32(27,35)37-23/h14,16,18,21-24,26-28,34-35H,13,15,17,19H2,1-12H3/b16-14-,20-18+/t21-,22+,23+,24-,26-,27+,28-,31+,32-/m0/s1
InChIKeyGAKBTGPTPWPGNV-AGIQLMHVSA-N
MW580.88 g/mol
LogP6.29
Rot. Bonds5

About [(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate

[(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate (PubChem CID 25053026) has the molecular formula C32H56O7Si and a molecular weight of 580.88 g/mol. Its IUPAC name is [(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate
PubChem CID25053026
Molecular FormulaC32H56O7Si
Molecular Weight580.88 g/mol
Exact Mass580.38
IUPAC Name[(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C\[C@H](C)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O7Si/c1-13-20(2)18-25(33)36-27-22(4)19-23-26(39-40(11,12)29(5,6)7)21(3)14-16-30(8,9)24-15-17-31(10,38-24)28(34)32(27,35)37-23/h14,16,18,21-24,26-28,34-35H,13,15,17,19H2,1-12H3/b16-14-,20-18+/t21-,22+,23+,24-,26-,27+,28-,31+,32-/m0/s1
InChIKeyGAKBTGPTPWPGNV-AGIQLMHVSA-N
XLogP6.29
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.88
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate with MolForge

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Related Compounds

[(1R,2S,3R,6S,8Z,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate
CID 102216630
[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate
CID 122179262
[(1R,2S,3S,6R,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate
CID 177471907
[(1R,2S,4R,5R,9S,10Z,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E)-3-methylpent-2-enoate
CID 162916722
tert-butyl-dimethyl-[[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]silane
CID 11230258
(3aS,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dimethoxyphosphorylmethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol
CID 174150550
methyl (E,4S,5R)-5-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]-4-hydroxyhex-2-enoate
CID 101368659
1-[(1R,3R,4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-4-methylpentan-3-one
CID 46896241
[(1S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate
CID 11012042
[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
CID 10978542
[(1S,2S,3E,5R,7E,11R)-8-formyl-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 162897130
[8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate
CID 163032956

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate?
The IUPAC name of [(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate (CID 25053026) is [(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate.
What is the SMILES notation for [(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate?
The canonical SMILES for [(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate is CC/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C\[C@H](C)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate?
The InChIKey is GAKBTGPTPWPGNV-AGIQLMHVSA-N. The full InChI is InChI=1S/C32H56O7Si/c1-13-20(2)18-25(33)36-27-22(4)19-23-26(39-40(11,12)29(5,6)7)21(3)14-16-30(8,9)24-15-17-31(10,38-24)28(34)32(27,35)37-23/h14,16,18,21-24,26-28,34-35H,13,15,17,19H2,1-12H3/b16-14-,20-18+/t21-,22+,23+,24-,26-,27+,28-,31+,32-/m0/s1.
What are the key properties of [(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate?
[(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate has a molecular weight of 580.88 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6S,8E,10S,11S,12R,14R,15R)-11-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-3,7,7,10,14-pentamethyl-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-3-methylpent-2-enoate is sourced from PubChem (CID 25053026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).