[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C27H52O3Si — CID 10623534

IUPAC[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCOC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C27H52O3Si/c1-20(14-15-21(2)26(6,7)29-19-28-9)22-16-17-23-24(13-12-18-27(22,23)8)30-31(10,11)25(3,4)5/h14-15,20-24H,12-13,16-19H2,1-11H3/b15-14+/t20-,21+,22-,23+,24+,27-/m1/s1
InChIKeyYMOKMPMXQRJSFS-YSXOAETKSA-N
MW452.80 g/mol
LogP7.82
Rot. Bonds9

About [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10623534) has the molecular formula C27H52O3Si and a molecular weight of 452.80 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10623534
Molecular FormulaC27H52O3Si
Molecular Weight452.80 g/mol
Exact Mass452.37
IUPAC Name[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCOC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C27H52O3Si/c1-20(14-15-21(2)26(6,7)29-19-28-9)22-16-17-23-24(13-12-18-27(22,23)8)30-31(10,11)25(3,4)5/h14-15,20-24H,12-13,16-19H2,1-11H3/b15-14+/t20-,21+,22-,23+,24+,27-/m1/s1
InChIKeyYMOKMPMXQRJSFS-YSXOAETKSA-N
XLogP7.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.80
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 10623534) is [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is COCOC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is YMOKMPMXQRJSFS-YSXOAETKSA-N. The full InChI is InChI=1S/C27H52O3Si/c1-20(14-15-21(2)26(6,7)29-19-28-9)22-16-17-23-24(13-12-18-27(22,23)8)30-31(10,11)25(3,4)5/h14-15,20-24H,12-13,16-19H2,1-11H3/b15-14+/t20-,21+,22-,23+,24+,27-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 452.80 g/mol, XLogP of 7.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(E,2R,5S)-6-(methoxymethoxy)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10623534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).