(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C22H40O3Si — CID 70406799

IUPAC(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)C[C@@H]2[C@H]1C=CCCCCCCO
InChIInChI=1S/C22H40O3Si/c1-22(2,3)26(4,5)25-21-15-17-14-18(24)16-20(17)19(21)12-10-8-6-7-9-11-13-23/h10,12,17,19-21,23H,6-9,11,13-16H2,1-5H3/t17-,19+,20-,21+/m0/s1
InChIKeyRCKPXGFUQXOFQB-FYZZASKESA-N
MW380.65 g/mol
LogP5.49
Rot. Bonds9

About (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 70406799) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID70406799
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Name(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)C[C@@H]2[C@H]1C=CCCCCCCO
InChIInChI=1S/C22H40O3Si/c1-22(2,3)26(4,5)25-21-15-17-14-18(24)16-20(17)19(21)12-10-8-6-7-9-11-13-23/h10,12,17,19-21,23H,6-9,11,13-16H2,1-5H3/t17-,19+,20-,21+/m0/s1
InChIKeyRCKPXGFUQXOFQB-FYZZASKESA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 70406799) is (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)C[C@@H]2[C@H]1C=CCCCCCCO.
What is the InChIKey of (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is RCKPXGFUQXOFQB-FYZZASKESA-N. The full InChI is InChI=1S/C22H40O3Si/c1-22(2,3)26(4,5)25-21-15-17-14-18(24)16-20(17)19(21)12-10-8-6-7-9-11-13-23/h10,12,17,19-21,23H,6-9,11,13-16H2,1-5H3/t17-,19+,20-,21+/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 380.65 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 70406799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).