(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-methylpentanoic acid

C29H52O8Si — CID 10325414

IUPAC(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-methylpentanoic acid
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)O)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O8Si/c1-20(8-13-26-34-16-17-35-26)27(28(30)31)21-9-10-22-23(11-12-24(22)36-19-33-15-14-32-5)25(18-21)37-38(6,7)29(2,3)4/h9-10,20-27H,8,11-19H2,1-7H3,(H,30,31)/t20-,21+,22+,23+,24-,25-,27+/m0/s1
InChIKeyLYZGVCMNRPHGTG-KPQZWGSWSA-N
MW556.81 g/mol
LogP5.47
Rot. Bonds14

About (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-methylpentanoic acid

(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-methylpentanoic acid (PubChem CID 10325414) has the molecular formula C29H52O8Si and a molecular weight of 556.81 g/mol. Its IUPAC name is (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-methylpentanoic acid.

Molecular Properties

Compound Name(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-methylpentanoic acid
PubChem CID10325414
Molecular FormulaC29H52O8Si
Molecular Weight556.81 g/mol
Exact Mass556.34
IUPAC Name(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-methylpentanoic acid
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)O)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O8Si/c1-20(8-13-26-34-16-17-35-26)27(28(30)31)21-9-10-22-23(11-12-24(22)36-19-33-15-14-32-5)25(18-21)37-38(6,7)29(2,3)4/h9-10,20-27H,8,11-19H2,1-7H3,(H,30,31)/t20-,21+,22+,23+,24-,25-,27+/m0/s1
InChIKeyLYZGVCMNRPHGTG-KPQZWGSWSA-N
XLogP5.47
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (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-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-methylpentanoic acid?
The IUPAC name of (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-methylpentanoic acid (CID 10325414) is (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-methylpentanoic acid.
What is the SMILES notation for (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-methylpentanoic acid?
The canonical SMILES for (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-methylpentanoic acid is COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)O)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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-methylpentanoic acid?
The InChIKey is LYZGVCMNRPHGTG-KPQZWGSWSA-N. The full InChI is InChI=1S/C29H52O8Si/c1-20(8-13-26-34-16-17-35-26)27(28(30)31)21-9-10-22-23(11-12-24(22)36-19-33-15-14-32-5)25(18-21)37-38(6,7)29(2,3)4/h9-10,20-27H,8,11-19H2,1-7H3,(H,30,31)/t20-,21+,22+,23+,24-,25-,27+/m0/s1.
What are the key properties of (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-methylpentanoic acid?
(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-methylpentanoic acid has a molecular weight of 556.81 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-methylpentanoic acid is sourced from PubChem (CID 10325414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).