[(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane

C30H56O2Si2 — CID 10744130

IUPAC[(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane
SMILESCC1=C2C[C@](O[Si](C)(C)C)(C3=C(C)CC[C@@H]3[C@@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H]2CC1
InChIInChI=1S/C30H56O2Si2/c1-21-13-15-25-24(4)19-30(20-27(21)25,32-33(8,9)10)28-23(3)14-16-26(28)22(2)17-18-31-34(11,12)29(5,6)7/h22,24-26H,13-20H2,1-12H3/t22-,24-,25-,26+,30-/m0/s1
InChIKeyMYTCXCYXYIEXMB-ISUGHSQFSA-N
MW504.95 g/mol
LogP9.51
Rot. Bonds8

About [(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane

[(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane (PubChem CID 10744130) has the molecular formula C30H56O2Si2 and a molecular weight of 504.95 g/mol. Its IUPAC name is [(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane
PubChem CID10744130
Molecular FormulaC30H56O2Si2
Molecular Weight504.95 g/mol
Exact Mass504.38
IUPAC Name[(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane
SMILESCC1=C2C[C@](O[Si](C)(C)C)(C3=C(C)CC[C@@H]3[C@@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H]2CC1
InChIInChI=1S/C30H56O2Si2/c1-21-13-15-25-24(4)19-30(20-27(21)25,32-33(8,9)10)28-23(3)14-16-26(28)22(2)17-18-31-34(11,12)29(5,6)7/h22,24-26H,13-20H2,1-12H3/t22-,24-,25-,26+,30-/m0/s1
InChIKeyMYTCXCYXYIEXMB-ISUGHSQFSA-N
XLogP9.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.95
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane?
The IUPAC name of [(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane (CID 10744130) is [(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane.
What is the SMILES notation for [(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane?
The canonical SMILES for [(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane is CC1=C2C[C@](O[Si](C)(C)C)(C3=C(C)CC[C@@H]3[C@@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@H](C)[C@@H]2CC1.
What is the InChIKey of [(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane?
The InChIKey is MYTCXCYXYIEXMB-ISUGHSQFSA-N. The full InChI is InChI=1S/C30H56O2Si2/c1-21-13-15-25-24(4)19-30(20-27(21)25,32-33(8,9)10)28-23(3)14-16-26(28)22(2)17-18-31-34(11,12)29(5,6)7/h22,24-26H,13-20H2,1-12H3/t22-,24-,25-,26+,30-/m0/s1.
What are the key properties of [(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane?
[(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane has a molecular weight of 504.95 g/mol, XLogP of 9.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S,7aS)-5-[(5R)-5-[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-2-methylcyclopenten-1-yl]-3,7-dimethyl-1,2,4,6,7,7a-hexahydroinden-5-yl]oxy-trimethylsilane is sourced from PubChem (CID 10744130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).