[(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate

C29H52O8Si — CID 10415330

IUPAC[(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1[C@@H](OC(=O)C[C@@H](C)CCC1OCCO1)C=CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O8Si/c1-21(11-14-27-33-17-18-34-27)19-26(30)36-25-10-8-9-23(37-38(6,7)29(2,3)4)22-12-13-24(28(22)25)35-20-32-16-15-31-5/h8,10,21-25,27-28H,9,11-20H2,1-7H3/t21-,22-,23-,24-,25-,28+/m0/s1
InChIKeyZIFGIPYSMBVTFG-GYZOGRGXSA-N
MW556.81 g/mol
LogP5.46
Rot. Bonds14

About [(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate

[(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate (PubChem CID 10415330) has the molecular formula C29H52O8Si and a molecular weight of 556.81 g/mol. Its IUPAC name is [(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name[(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
PubChem CID10415330
Molecular FormulaC29H52O8Si
Molecular Weight556.81 g/mol
Exact Mass556.34
IUPAC Name[(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1[C@@H](OC(=O)C[C@@H](C)CCC1OCCO1)C=CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O8Si/c1-21(11-14-27-33-17-18-34-27)19-26(30)36-25-10-8-9-23(37-38(6,7)29(2,3)4)22-12-13-24(28(22)25)35-20-32-16-15-31-5/h8,10,21-25,27-28H,9,11-20H2,1-7H3/t21-,22-,23-,24-,25-,28+/m0/s1
InChIKeyZIFGIPYSMBVTFG-GYZOGRGXSA-N
XLogP5.46
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
The IUPAC name of [(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate (CID 10415330) is [(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate.
What is the SMILES notation for [(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
The canonical SMILES for [(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate is COCCOCO[C@H]1CC[C@@H]2[C@H]1[C@@H](OC(=O)C[C@@H](C)CCC1OCCO1)C=CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
The InChIKey is ZIFGIPYSMBVTFG-GYZOGRGXSA-N. The full InChI is InChI=1S/C29H52O8Si/c1-21(11-14-27-33-17-18-34-27)19-26(30)36-25-10-8-9-23(37-38(6,7)29(2,3)4)22-12-13-24(28(22)25)35-20-32-16-15-31-5/h8,10,21-25,27-28H,9,11-20H2,1-7H3/t21-,22-,23-,24-,25-,28+/m0/s1.
What are the key properties of [(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
[(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate has a molecular weight of 556.81 g/mol, XLogP of 5.46, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl] (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoate is sourced from PubChem (CID 10415330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).