7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol

C37H68F2O7Si2 — CID 123496017

IUPAC7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol
SMILESCCCCCC1(CC[C@@H]2[C@@H](CC(O)C(F)(F)C#CCCO[Si](C)(C)C(C)(C)C)[C@@H](O[SiH2]C(C)(C)C)C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C37H68F2O7Si2/c1-10-11-13-19-36(42-24-25-43-36)21-18-28-29(26-32(40)37(38,39)20-14-16-23-44-48(8,9)35(5,6)7)31(46-47-34(2,3)4)27-30(28)45-33-17-12-15-22-41-33/h28-33,40H,10-13,15-19,21-27,47H2,1-9H3/t28-,29-,30-,31+,32?,33?/m1/s1
InChIKeyKJNRUAIBHDZQTP-OQWAOHPPSA-N
MW719.11 g/mol
LogP8.13
Rot. Bonds17

About 7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol

7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol (PubChem CID 123496017) has the molecular formula C37H68F2O7Si2 and a molecular weight of 719.11 g/mol. Its IUPAC name is 7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol.

Molecular Properties

Compound Name7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol
PubChem CID123496017
Molecular FormulaC37H68F2O7Si2
Molecular Weight719.11 g/mol
Exact Mass718.45
IUPAC Name7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol
SMILESCCCCCC1(CC[C@@H]2[C@@H](CC(O)C(F)(F)C#CCCO[Si](C)(C)C(C)(C)C)[C@@H](O[SiH2]C(C)(C)C)C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C37H68F2O7Si2/c1-10-11-13-19-36(42-24-25-43-36)21-18-28-29(26-32(40)37(38,39)20-14-16-23-44-48(8,9)35(5,6)7)31(46-47-34(2,3)4)27-30(28)45-33-17-12-15-22-41-33/h28-33,40H,10-13,15-19,21-27,47H2,1-9H3/t28-,29-,30-,31+,32?,33?/m1/s1
InChIKeyKJNRUAIBHDZQTP-OQWAOHPPSA-N
XLogP8.13
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.11
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol?
The IUPAC name of 7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol (CID 123496017) is 7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol.
What is the SMILES notation for 7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol?
The canonical SMILES for 7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol is CCCCCC1(CC[C@@H]2[C@@H](CC(O)C(F)(F)C#CCCO[Si](C)(C)C(C)(C)C)[C@@H](O[SiH2]C(C)(C)C)C[C@H]2OC2CCCCO2)OCCO1.
What is the InChIKey of 7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol?
The InChIKey is KJNRUAIBHDZQTP-OQWAOHPPSA-N. The full InChI is InChI=1S/C37H68F2O7Si2/c1-10-11-13-19-36(42-24-25-43-36)21-18-28-29(26-32(40)37(38,39)20-14-16-23-44-48(8,9)35(5,6)7)31(46-47-34(2,3)4)27-30(28)45-33-17-12-15-22-41-33/h28-33,40H,10-13,15-19,21-27,47H2,1-9H3/t28-,29-,30-,31+,32?,33?/m1/s1.
What are the key properties of 7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol?
7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol has a molecular weight of 719.11 g/mol, XLogP of 8.13, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3R,5S)-5-tert-butylsilyloxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]-3,3-difluorohept-4-yn-2-ol is sourced from PubChem (CID 123496017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).