(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid

C21H38O3Si — CID 11349125

IUPAC(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]2(/C=C\CCCC(=O)O)CCC[C@@H]12
InChIInChI=1S/C21H38O3Si/c1-20(2,3)25(4,5)24-18-12-10-16-21(15-9-11-17(18)21)14-8-6-7-13-19(22)23/h8,14,17-18H,6-7,9-13,15-16H2,1-5H3,(H,22,23)/b14-8-/t17-,18+,21-/m0/s1
InChIKeyOKQNUCYVSFBPCX-ZHOZYJJWSA-N
MW366.62 g/mol
LogP6.16
Rot. Bonds7

About (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid

(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid (PubChem CID 11349125) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid
PubChem CID11349125
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]2(/C=C\CCCC(=O)O)CCC[C@@H]12
InChIInChI=1S/C21H38O3Si/c1-20(2,3)25(4,5)24-18-12-10-16-21(15-9-11-17(18)21)14-8-6-7-13-19(22)23/h8,14,17-18H,6-7,9-13,15-16H2,1-5H3,(H,22,23)/b14-8-/t17-,18+,21-/m0/s1
InChIKeyOKQNUCYVSFBPCX-ZHOZYJJWSA-N
XLogP6.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid (CID 11349125) is (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid is CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@]2(/C=C\CCCC(=O)O)CCC[C@@H]12.
What is the InChIKey of (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid?
The InChIKey is OKQNUCYVSFBPCX-ZHOZYJJWSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-20(2,3)25(4,5)24-18-12-10-16-21(15-9-11-17(18)21)14-8-6-7-13-19(22)23/h8,14,17-18H,6-7,9-13,15-16H2,1-5H3,(H,22,23)/b14-8-/t17-,18+,21-/m0/s1.
What are the key properties of (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid?
(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid has a molecular weight of 366.62 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid is sourced from PubChem (CID 11349125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).