[(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane

C29H52O3Si — CID 101126592

IUPAC[(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@](C)(CCC1=C(C)[C@H]2OC(C)(C)O[C@H]2C2C(C)(C)CCC[C@]12C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O3Si/c1-14-28(10,32-33(12,13)25(3,4)5)19-16-21-20(2)22-23(31-27(8,9)30-22)24-26(6,7)17-15-18-29(21,24)11/h14,22-24H,1,15-19H2,2-13H3/t22-,23-,24?,28-,29-/m1/s1
InChIKeyKDBHJQCQJUJUPN-FFAACTQXSA-N
MW476.82 g/mol
LogP8.42
Rot. Bonds6

About [(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane

[(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101126592) has the molecular formula C29H52O3Si and a molecular weight of 476.82 g/mol. Its IUPAC name is [(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID101126592
Molecular FormulaC29H52O3Si
Molecular Weight476.82 g/mol
Exact Mass476.37
IUPAC Name[(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@](C)(CCC1=C(C)[C@H]2OC(C)(C)O[C@H]2C2C(C)(C)CCC[C@]12C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O3Si/c1-14-28(10,32-33(12,13)25(3,4)5)19-16-21-20(2)22-23(31-27(8,9)30-22)24-26(6,7)17-15-18-29(21,24)11/h14,22-24H,1,15-19H2,2-13H3/t22-,23-,24?,28-,29-/m1/s1
InChIKeyKDBHJQCQJUJUPN-FFAACTQXSA-N
XLogP8.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.82
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane (CID 101126592) is [(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane is C=C[C@](C)(CCC1=C(C)[C@H]2OC(C)(C)O[C@H]2C2C(C)(C)CCC[C@]12C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is KDBHJQCQJUJUPN-FFAACTQXSA-N. The full InChI is InChI=1S/C29H52O3Si/c1-14-28(10,32-33(12,13)25(3,4)5)19-16-21-20(2)22-23(31-27(8,9)30-22)24-26(6,7)17-15-18-29(21,24)11/h14,22-24H,1,15-19H2,2-13H3/t22-,23-,24?,28-,29-/m1/s1.
What are the key properties of [(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
[(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 476.82 g/mol, XLogP of 8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[(3aR,5aS,9bS)-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-5-yl]-3-methylpent-1-en-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101126592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).