(3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal

C30H54O7Si — CID 10030576

IUPAC(3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](CC=O)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H54O7Si/c1-22(8-13-29-34-18-19-35-29)24(14-15-31)23-9-10-25-26(11-12-27(25)36-21-33-17-16-32-5)28(20-23)37-38(6,7)30(2,3)4/h9-10,15,22-29H,8,11-14,16-21H2,1-7H3/t22-,23+,24+,25+,26+,27-,28-/m0/s1
InChIKeyQQOAKWPOZIBIKL-RMZQZVDHSA-N
MW554.84 g/mol
LogP5.98
Rot. Bonds15

About (3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal

(3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal (PubChem CID 10030576) has the molecular formula C30H54O7Si and a molecular weight of 554.84 g/mol. Its IUPAC name is (3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal.

Molecular Properties

Compound Name(3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal
PubChem CID10030576
Molecular FormulaC30H54O7Si
Molecular Weight554.84 g/mol
Exact Mass554.36
IUPAC Name(3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal
SMILESCOCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](CC=O)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H54O7Si/c1-22(8-13-29-34-18-19-35-29)24(14-15-31)23-9-10-25-26(11-12-27(25)36-21-33-17-16-32-5)28(20-23)37-38(6,7)30(2,3)4/h9-10,15,22-29H,8,11-14,16-21H2,1-7H3/t22-,23+,24+,25+,26+,27-,28-/m0/s1
InChIKeyQQOAKWPOZIBIKL-RMZQZVDHSA-N
XLogP5.98
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.84
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze (3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal?
The IUPAC name of (3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal (CID 10030576) is (3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal.
What is the SMILES notation for (3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal?
The canonical SMILES for (3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal is COCCOCO[C@H]1CC[C@@H]2[C@H]1C=C[C@@H]([C@H](CC=O)[C@@H](C)CCC1OCCO1)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal?
The InChIKey is QQOAKWPOZIBIKL-RMZQZVDHSA-N. The full InChI is InChI=1S/C30H54O7Si/c1-22(8-13-29-34-18-19-35-29)24(14-15-31)23-9-10-25-26(11-12-27(25)36-21-33-17-16-32-5)28(20-23)37-38(6,7)30(2,3)4/h9-10,15,22-29H,8,11-14,16-21H2,1-7H3/t22-,23+,24+,25+,26+,27-,28-/m0/s1.
What are the key properties of (3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal?
(3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal has a molecular weight of 554.84 g/mol, XLogP of 5.98, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(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]-6-(1,3-dioxolan-2-yl)-4-methylhexanal is sourced from PubChem (CID 10030576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).