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

C20H36F2O3Si — CID 70592977

IUPAC(1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol
SMILESC=C1[C@@H](C=C[C@H](O)C(F)(F)CCCC)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36F2O3Si/c1-8-9-12-20(21,22)18(24)11-10-15-14(2)17(13-16(15)23)25-26(6,7)19(3,4)5/h10-11,15-18,23-24H,2,8-9,12-13H2,1,3-7H3/t15-,16-,17-,18+/m1/s1
InChIKeyBZDJSGADKGYXCJ-TVFCKZIOSA-N
MW390.59 g/mol
LogP5.06
Rot. Bonds8

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

(1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol (PubChem CID 70592977) has the molecular formula C20H36F2O3Si and a molecular weight of 390.59 g/mol. Its IUPAC name is (1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol
PubChem CID70592977
Molecular FormulaC20H36F2O3Si
Molecular Weight390.59 g/mol
Exact Mass390.24
IUPAC Name(1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol
SMILESC=C1[C@@H](C=C[C@H](O)C(F)(F)CCCC)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36F2O3Si/c1-8-9-12-20(21,22)18(24)11-10-15-14(2)17(13-16(15)23)25-26(6,7)19(3,4)5/h10-11,15-18,23-24H,2,8-9,12-13H2,1,3-7H3/t15-,16-,17-,18+/m1/s1
InChIKeyBZDJSGADKGYXCJ-TVFCKZIOSA-N
XLogP5.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
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 (1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol?
The IUPAC name of (1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol (CID 70592977) is (1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol?
The canonical SMILES for (1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol is C=C1[C@@H](C=C[C@H](O)C(F)(F)CCCC)[C@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol?
The InChIKey is BZDJSGADKGYXCJ-TVFCKZIOSA-N. The full InChI is InChI=1S/C20H36F2O3Si/c1-8-9-12-20(21,22)18(24)11-10-15-14(2)17(13-16(15)23)25-26(6,7)19(3,4)5/h10-11,15-18,23-24H,2,8-9,12-13H2,1,3-7H3/t15-,16-,17-,18+/m1/s1.
What are the key properties of (1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol?
(1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol has a molecular weight of 390.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-methylidenecyclopentan-1-ol is sourced from PubChem (CID 70592977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).