(1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol

C23H46O3Si — CID 88552318

IUPAC(1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol
SMILES[2H]C([2H])(CO[Si](C)(C)C(C)(C)C)C([2H])([2H])C([2H])([2H])CC(O)CC[C@@H]1[C@@H](CC=C)[C@@H](O)C[C@H]1C
InChIInChI=1S/C23H46O3Si/c1-8-12-21-20(18(2)17-22(21)25)15-14-19(24)13-10-9-11-16-26-27(6,7)23(3,4)5/h8,18-22,24-25H,1,9-17H2,2-7H3/t18-,19?,20+,21-,22+/m1/s1/i9D2,10D2,11D2
InChIKeyOKPZTNIGYHLLDY-XRJVUNGDSA-N
MW404.74 g/mol
LogP5.92
Rot. Bonds12

About (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol

(1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol (PubChem CID 88552318) has the molecular formula C23H46O3Si and a molecular weight of 404.74 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol
PubChem CID88552318
Molecular FormulaC23H46O3Si
Molecular Weight404.74 g/mol
Exact Mass404.36
IUPAC Name(1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol
SMILES[2H]C([2H])(CO[Si](C)(C)C(C)(C)C)C([2H])([2H])C([2H])([2H])CC(O)CC[C@@H]1[C@@H](CC=C)[C@@H](O)C[C@H]1C
InChIInChI=1S/C23H46O3Si/c1-8-12-21-20(18(2)17-22(21)25)15-14-19(24)13-10-9-11-16-26-27(6,7)23(3,4)5/h8,18-22,24-25H,1,9-17H2,2-7H3/t18-,19?,20+,21-,22+/m1/s1/i9D2,10D2,11D2
InChIKeyOKPZTNIGYHLLDY-XRJVUNGDSA-N
XLogP5.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.74
LogP ≤ 55.92
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'}

Analyze (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol with MolForge

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Related Compounds

(1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
CID 11034272
(3S,4S,7S)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnon-1-en-4-ol
CID 24767663
(1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 101049806
(1S,2R,3R,3aS,6R,7S,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-6-[3-[tert-butyl(dimethyl)silyl]oxybutyl]-7-ethenyl-2-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-ol
CID 101362169
2-[(1R,2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-1-ethenyl-5-methylcyclopentyl]ethanol
CID 101909752
2-[(1S,2R,5R)-2-ethenyl-5-triethylsilyloxycyclopentyl]ethanol
CID 134898062
1-[3-Ethenyl-2-(trimethylsilylmethyl)cyclopentyl]propan-1-ol
CID 134930475
1-[3-Ethenyl-2-(trimethylsilylmethyl)cyclopentyl]-2-methylpropan-1-ol
CID 134934878
2-[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-yl]ethanol
CID 134974093
1-[3-Ethenyl-2-(trimethylsilylmethyl)cyclopentyl]-3-methylbutan-1-ol
CID 134995820
1-[3-Ethenyl-2-(trimethylsilylmethyl)cyclopentyl]pentan-1-ol
CID 134996014
(1E,3R,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 135067891

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol?
The IUPAC name of (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol (CID 88552318) is (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol?
The canonical SMILES for (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol is [2H]C([2H])(CO[Si](C)(C)C(C)(C)C)C([2H])([2H])C([2H])([2H])CC(O)CC[C@@H]1[C@@H](CC=C)[C@@H](O)C[C@H]1C.
What is the InChIKey of (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol?
The InChIKey is OKPZTNIGYHLLDY-XRJVUNGDSA-N. The full InChI is InChI=1S/C23H46O3Si/c1-8-12-21-20(18(2)17-22(21)25)15-14-19(24)13-10-9-11-16-26-27(6,7)23(3,4)5/h8,18-22,24-25H,1,9-17H2,2-7H3/t18-,19?,20+,21-,22+/m1/s1/i9D2,10D2,11D2.
What are the key properties of (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol?
(1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol has a molecular weight of 404.74 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol is sourced from PubChem (CID 88552318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).