(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol

C23H44O4Si — CID 13216826

IUPAC(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)C=C1CCCCCCCOC1CCCCO1
InChIInChI=1S/C23H44O4Si/c1-23(2,3)28(4,5)27-21-18-20(24)17-19(21)13-9-7-6-8-11-15-25-22-14-10-12-16-26-22/h17,20-22,24H,6-16,18H2,1-5H3/t20-,21-,22?/m0/s1
InChIKeyFZOZSFRUXMVVDV-LGTSYYJHSA-N
MW412.69 g/mol
LogP5.95
Rot. Bonds11

About (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol

(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol (PubChem CID 13216826) has the molecular formula C23H44O4Si and a molecular weight of 412.69 g/mol. Its IUPAC name is (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol
PubChem CID13216826
Molecular FormulaC23H44O4Si
Molecular Weight412.69 g/mol
Exact Mass412.30
IUPAC Name(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)C=C1CCCCCCCOC1CCCCO1
InChIInChI=1S/C23H44O4Si/c1-23(2,3)28(4,5)27-21-18-20(24)17-19(21)13-9-7-6-8-11-15-25-22-14-10-12-16-26-22/h17,20-22,24H,6-16,18H2,1-5H3/t20-,21-,22?/m0/s1
InChIKeyFZOZSFRUXMVVDV-LGTSYYJHSA-N
XLogP5.95
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol?
The IUPAC name of (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol (CID 13216826) is (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol.
What is the SMILES notation for (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol?
The canonical SMILES for (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](O)C=C1CCCCCCCOC1CCCCO1.
What is the InChIKey of (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol?
The InChIKey is FZOZSFRUXMVVDV-LGTSYYJHSA-N. The full InChI is InChI=1S/C23H44O4Si/c1-23(2,3)28(4,5)27-21-18-20(24)17-19(21)13-9-7-6-8-11-15-25-22-14-10-12-16-26-22/h17,20-22,24H,6-16,18H2,1-5H3/t20-,21-,22?/m0/s1.
What are the key properties of (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol?
(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol has a molecular weight of 412.69 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-ol is sourced from PubChem (CID 13216826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).