[(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate

C28H54O4Si2 — CID 10929322

IUPAC[(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCCCC)OC(C)=O
InChIInChI=1S/C28H54O4Si2/c1-14-15-16-17-23(30-22(3)29)18-19-24-21(2)25(31-33(10,11)27(4,5)6)20-26(24)32-34(12,13)28(7,8)9/h18-19,23-26H,2,14-17,20H2,1,3-13H3/b19-18+/t23-,24+,25-,26+/m0/s1
InChIKeyDXLWVLFMBFAXBT-FRRVUTTGSA-N
MW510.91 g/mol
LogP8.41
Rot. Bonds11

About [(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate

[(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate (PubChem CID 10929322) has the molecular formula C28H54O4Si2 and a molecular weight of 510.91 g/mol. Its IUPAC name is [(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate
PubChem CID10929322
Molecular FormulaC28H54O4Si2
Molecular Weight510.91 g/mol
Exact Mass510.36
IUPAC Name[(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCCCC)OC(C)=O
InChIInChI=1S/C28H54O4Si2/c1-14-15-16-17-23(30-22(3)29)18-19-24-21(2)25(31-33(10,11)27(4,5)6)20-26(24)32-34(12,13)28(7,8)9/h18-19,23-26H,2,14-17,20H2,1,3-13H3/b19-18+/t23-,24+,25-,26+/m0/s1
InChIKeyDXLWVLFMBFAXBT-FRRVUTTGSA-N
XLogP8.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.91
LogP ≤ 58.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate?
The IUPAC name of [(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate (CID 10929322) is [(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate.
What is the SMILES notation for [(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate?
The canonical SMILES for [(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate is C=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCCCC)OC(C)=O.
What is the InChIKey of [(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate?
The InChIKey is DXLWVLFMBFAXBT-FRRVUTTGSA-N. The full InChI is InChI=1S/C28H54O4Si2/c1-14-15-16-17-23(30-22(3)29)18-19-24-21(2)25(31-33(10,11)27(4,5)6)20-26(24)32-34(12,13)28(7,8)9/h18-19,23-26H,2,14-17,20H2,1,3-13H3/b19-18+/t23-,24+,25-,26+/m0/s1.
What are the key properties of [(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate?
[(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate has a molecular weight of 510.91 g/mol, XLogP of 8.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-[(1R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclopentyl]oct-1-en-3-yl] acetate is sourced from PubChem (CID 10929322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).