(1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol

C22H40O3Si — CID 70407581

IUPAC(1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2=C[C@@H](O)[C@H](C=CCCCCCCO)[C@@H]2C1
InChIInChI=1S/C22H40O3Si/c1-22(2,3)26(4,5)25-18-14-17-15-21(24)19(20(17)16-18)12-10-8-6-7-9-11-13-23/h10,12,15,18-21,23-24H,6-9,11,13-14,16H2,1-5H3/t18-,19-,20-,21-/m1/s1
InChIKeyXCWXKFLJVDPMSR-XRXFAXGQSA-N
MW380.65 g/mol
LogP5.20
Rot. Bonds9

About (1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol

(1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol (PubChem CID 70407581) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is (1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol
PubChem CID70407581
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Name(1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC2=C[C@@H](O)[C@H](C=CCCCCCCO)[C@@H]2C1
InChIInChI=1S/C22H40O3Si/c1-22(2,3)26(4,5)25-18-14-17-15-21(24)19(20(17)16-18)12-10-8-6-7-9-11-13-23/h10,12,15,18-21,23-24H,6-9,11,13-14,16H2,1-5H3/t18-,19-,20-,21-/m1/s1
InChIKeyXCWXKFLJVDPMSR-XRXFAXGQSA-N
XLogP5.20
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 55.20
H-Bond Donors ≤ 52
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'}

Analyze (1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol?
The IUPAC name of (1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol (CID 70407581) is (1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol?
The canonical SMILES for (1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol is CC(C)(C)[Si](C)(C)O[C@@H]1CC2=C[C@@H](O)[C@H](C=CCCCCCCO)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol?
The InChIKey is XCWXKFLJVDPMSR-XRXFAXGQSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-22(2,3)26(4,5)25-18-14-17-15-21(24)19(20(17)16-18)12-10-8-6-7-9-11-13-23/h10,12,15,18-21,23-24H,6-9,11,13-14,16H2,1-5H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of (1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol?
(1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol has a molecular weight of 380.65 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-(8-hydroxyoct-1-enyl)-1,2,4,5,6,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 70407581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).