(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-methylpentanoyl chloride

C29H51ClO7Si — CID 10076844

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-methylpentanoyl chloride
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)Cl)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H51ClO7Si/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/t20-,21+,22+,23+,24-,25-,27+/m0/s1
InChIKeyIWUSZQNVWPPYAU-KPQZWGSWSA-N
MW575.26 g/mol
LogP6.16
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-methylpentanoyl chloride

(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-methylpentanoyl chloride (PubChem CID 10076844) has the molecular formula C29H51ClO7Si and a molecular weight of 575.26 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-methylpentanoyl chloride.

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-methylpentanoyl chloride
PubChem CID10076844
Molecular FormulaC29H51ClO7Si
Molecular Weight575.26 g/mol
Exact Mass574.31
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-methylpentanoyl chloride
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)Cl)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H51ClO7Si/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/t20-,21+,22+,23+,24-,25-,27+/m0/s1
InChIKeyIWUSZQNVWPPYAU-KPQZWGSWSA-N
XLogP6.16
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.26
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 (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-methylpentanoyl chloride?
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-methylpentanoyl chloride (CID 10076844) 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-methylpentanoyl chloride.
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-methylpentanoyl chloride?
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-methylpentanoyl chloride is COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](C(=O)Cl)[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-methylpentanoyl chloride?
The InChIKey is IWUSZQNVWPPYAU-KPQZWGSWSA-N. The full InChI is InChI=1S/C29H51ClO7Si/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/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-methylpentanoyl chloride?
(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-methylpentanoyl chloride has a molecular weight of 575.26 g/mol, XLogP of 6.16, 14 rotatable bonds, 0 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-methylpentanoyl chloride is sourced from PubChem (CID 10076844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).