(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol

C28H56O3Si2 — CID 10896336

IUPAC(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol
SMILESC=C1[C@@H](/C=C/[C@H](C[C@@H](C)CCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C28H56O3Si2/c1-14-15-16-21(2)19-23(30-32(10,11)27(4,5)6)17-18-24-22(3)25(29)20-26(24)31-33(12,13)28(7,8)9/h17-18,21,23-26,29H,3,14-16,19-20H2,1-2,4-13H3/b18-17+/t21-,23+,24+,25-,26+/m0/s1
InChIKeyPRSBOBDGPLTSEC-QRPZKLJNSA-N
MW496.93 g/mol
LogP8.48
Rot. Bonds11

About (1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol

(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol (PubChem CID 10896336) has the molecular formula C28H56O3Si2 and a molecular weight of 496.93 g/mol. Its IUPAC name is (1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol.

Molecular Properties

Compound Name(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol
PubChem CID10896336
Molecular FormulaC28H56O3Si2
Molecular Weight496.93 g/mol
Exact Mass496.38
IUPAC Name(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol
SMILESC=C1[C@@H](/C=C/[C@H](C[C@@H](C)CCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C28H56O3Si2/c1-14-15-16-21(2)19-23(30-32(10,11)27(4,5)6)17-18-24-22(3)25(29)20-26(24)31-33(12,13)28(7,8)9/h17-18,21,23-26,29H,3,14-16,19-20H2,1-2,4-13H3/b18-17+/t21-,23+,24+,25-,26+/m0/s1
InChIKeyPRSBOBDGPLTSEC-QRPZKLJNSA-N
XLogP8.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.93
LogP ≤ 58.48
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 (1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol?
The IUPAC name of (1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol (CID 10896336) is (1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol.
What is the SMILES notation for (1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol?
The canonical SMILES for (1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol is C=C1[C@@H](/C=C/[C@H](C[C@@H](C)CCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of (1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol?
The InChIKey is PRSBOBDGPLTSEC-QRPZKLJNSA-N. The full InChI is InChI=1S/C28H56O3Si2/c1-14-15-16-21(2)19-23(30-32(10,11)27(4,5)6)17-18-24-22(3)25(29)20-26(24)31-33(12,13)28(7,8)9/h17-18,21,23-26,29H,3,14-16,19-20H2,1-2,4-13H3/b18-17+/t21-,23+,24+,25-,26+/m0/s1.
What are the key properties of (1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol?
(1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol has a molecular weight of 496.93 g/mol, XLogP of 8.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-2-methylidenecyclopentan-1-ol is sourced from PubChem (CID 10896336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).