[(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane

C21H40OSi — CID 174150553

IUPAC[(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane
SMILESCCCC/C=C1/C[C@H]2C[C@@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C21H40OSi/c1-8-9-10-11-17-13-18-12-16(2)20(19(18)14-17)15-22-23(6,7)21(3,4)5/h11,16,18-20H,8-10,12-15H2,1-7H3/b17-11-/t16-,18-,19+,20+/m1/s1
InChIKeyKGZISRZADYZUPW-QLIADCLESA-N
MW336.64 g/mol
LogP6.81
Rot. Bonds6

About [(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane

[(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 174150553) has the molecular formula C21H40OSi and a molecular weight of 336.64 g/mol. Its IUPAC name is [(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID174150553
Molecular FormulaC21H40OSi
Molecular Weight336.64 g/mol
Exact Mass336.28
IUPAC Name[(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane
SMILESCCCC/C=C1/C[C@H]2C[C@@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C21H40OSi/c1-8-9-10-11-17-13-18-12-16(2)20(19(18)14-17)15-22-23(6,7)21(3,4)5/h11,16,18-20H,8-10,12-15H2,1-7H3/b17-11-/t16-,18-,19+,20+/m1/s1
InChIKeyKGZISRZADYZUPW-QLIADCLESA-N
XLogP6.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.64
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane 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 [(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane (CID 174150553) is [(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane is CCCC/C=C1/C[C@H]2C[C@@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1.
What is the InChIKey of [(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is KGZISRZADYZUPW-QLIADCLESA-N. The full InChI is InChI=1S/C21H40OSi/c1-8-9-10-11-17-13-18-12-16(2)20(19(18)14-17)15-22-23(6,7)21(3,4)5/h11,16,18-20H,8-10,12-15H2,1-7H3/b17-11-/t16-,18-,19+,20+/m1/s1.
What are the key properties of [(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane?
[(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 336.64 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 174150553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).