(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol

C31H62O3Si2 — CID 91225739

IUPAC(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
SMILESCC(C)=CC[C@H](O)C(C)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CCC[C@@H]1[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O3Si2/c1-23(2)18-20-27(32)24(3)19-21-28(34-36(14,15)30(8,9)10)31(11)22-16-17-26(31)25(4)33-35(12,13)29(5,6)7/h18-19,25-28,32H,16-17,20-22H2,1-15H3/t25-,26+,27-,28+,31+/m0/s1
InChIKeyNKQRLWZKFVTFIY-QEMJUCGLSA-N
MW539.01 g/mol
LogP9.65
Rot. Bonds11

About (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol

(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol (PubChem CID 91225739) has the molecular formula C31H62O3Si2 and a molecular weight of 539.01 g/mol. Its IUPAC name is (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol.

Molecular Properties

Compound Name(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
PubChem CID91225739
Molecular FormulaC31H62O3Si2
Molecular Weight539.01 g/mol
Exact Mass538.42
IUPAC Name(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
SMILESCC(C)=CC[C@H](O)C(C)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CCC[C@@H]1[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O3Si2/c1-23(2)18-20-27(32)24(3)19-21-28(34-36(14,15)30(8,9)10)31(11)22-16-17-26(31)25(4)33-35(12,13)29(5,6)7/h18-19,25-28,32H,16-17,20-22H2,1-15H3/t25-,26+,27-,28+,31+/m0/s1
InChIKeyNKQRLWZKFVTFIY-QEMJUCGLSA-N
XLogP9.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol?
The IUPAC name of (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol (CID 91225739) is (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol.
What is the SMILES notation for (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol?
The canonical SMILES for (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol is CC(C)=CC[C@H](O)C(C)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CCC[C@@H]1[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol?
The InChIKey is NKQRLWZKFVTFIY-QEMJUCGLSA-N. The full InChI is InChI=1S/C31H62O3Si2/c1-23(2)18-20-27(32)24(3)19-21-28(34-36(14,15)30(8,9)10)31(11)22-16-17-26(31)25(4)33-35(12,13)29(5,6)7/h18-19,25-28,32H,16-17,20-22H2,1-15H3/t25-,26+,27-,28+,31+/m0/s1.
What are the key properties of (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol?
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol has a molecular weight of 539.01 g/mol, XLogP of 9.65, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol is sourced from PubChem (CID 91225739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).