methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate

C30H54O8Si — CID 11757753

IUPACmethyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)OC)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H54O8Si/c1-21(9-14-27-35-17-18-36-27)28(29(31)33-6)22-10-11-23-24(12-13-25(23)37-20-34-16-15-32-5)26(19-22)38-39(7,8)30(2,3)4/h10-11,21-28H,9,12-20H2,1-8H3/t21-,22+,23+,24+,25-,26-,28+/m0/s1
InChIKeySGGQEIRLHINYHG-OGZWHUTMSA-N
MW570.84 g/mol
LogP5.56
Rot. Bonds14

About methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate

methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate (PubChem CID 11757753) has the molecular formula C30H54O8Si and a molecular weight of 570.84 g/mol. Its IUPAC name is methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
PubChem CID11757753
Molecular FormulaC30H54O8Si
Molecular Weight570.84 g/mol
Exact Mass570.36
IUPAC Namemethyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)OC)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H54O8Si/c1-21(9-14-27-35-17-18-36-27)28(29(31)33-6)22-10-11-23-24(12-13-25(23)37-20-34-16-15-32-5)26(19-22)38-39(7,8)30(2,3)4/h10-11,21-28H,9,12-20H2,1-8H3/t21-,22+,23+,24+,25-,26-,28+/m0/s1
InChIKeySGGQEIRLHINYHG-OGZWHUTMSA-N
XLogP5.56
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.84
LogP ≤ 55.56
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'}

Analyze methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
The IUPAC name of methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate (CID 11757753) is methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate is COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)OC)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
The InChIKey is SGGQEIRLHINYHG-OGZWHUTMSA-N. The full InChI is InChI=1S/C30H54O8Si/c1-21(9-14-27-35-17-18-36-27)28(29(31)33-6)22-10-11-23-24(12-13-25(23)37-20-34-16-15-32-5)26(19-22)38-39(7,8)30(2,3)4/h10-11,21-28H,9,12-20H2,1-8H3/t21-,22+,23+,24+,25-,26-,28+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate?
methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate has a molecular weight of 570.84 g/mol, XLogP of 5.56, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[(1S,3aR,4S,6S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl]-5-(1,3-dioxolan-2-yl)-3-methylpentanoate is sourced from PubChem (CID 11757753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).