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

C23H42O4Si — CID 13216822

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C=C1CCCCCCCOC1CCCCO1
InChIInChI=1S/C23H42O4Si/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/h17,21-22H,6-16,18H2,1-5H3/t21-,22?/m0/s1
InChIKeyFNMSESOBKCMUMW-HMTLIYDFSA-N
MW410.67 g/mol
LogP6.16
Rot. Bonds11

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

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one (PubChem CID 13216822) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one
PubChem CID13216822
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C=C1CCCCCCCOC1CCCCO1
InChIInChI=1S/C23H42O4Si/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/h17,21-22H,6-16,18H2,1-5H3/t21-,22?/m0/s1
InChIKeyFNMSESOBKCMUMW-HMTLIYDFSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one (CID 13216822) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C=C1CCCCCCCOC1CCCCO1.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
The InChIKey is FNMSESOBKCMUMW-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H42O4Si/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/h17,21-22H,6-16,18H2,1-5H3/t21-,22?/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one has a molecular weight of 410.67 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[7-(oxan-2-yloxy)heptyl]cyclopent-2-en-1-one is sourced from PubChem (CID 13216822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).