5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol

C27H48F2O7 — CID 22844343

IUPAC5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol
SMILESCCCCCC1(CC[C@@H]2[C@H](C(CCCO)C(F)(F)C(C)O)[C@@H](O)C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C27H48F2O7/c1-3-4-6-12-26(34-16-17-35-26)13-11-20-23(36-24-10-5-7-15-33-24)18-22(32)25(20)21(9-8-14-30)27(28,29)19(2)31/h19-25,30-32H,3-18H2,1-2H3/t19?,20-,21?,22-,23+,24?,25+/m0/s1
InChIKeyFXTHZYKSTDVCNG-BRPWSDSJSA-N
MW522.67 g/mol
LogP4.40
Rot. Bonds15

About 5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol

5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol (PubChem CID 22844343) has the molecular formula C27H48F2O7 and a molecular weight of 522.67 g/mol. Its IUPAC name is 5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol.

Molecular Properties

Compound Name5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol
PubChem CID22844343
Molecular FormulaC27H48F2O7
Molecular Weight522.67 g/mol
Exact Mass522.34
IUPAC Name5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol
SMILESCCCCCC1(CC[C@@H]2[C@H](C(CCCO)C(F)(F)C(C)O)[C@@H](O)C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C27H48F2O7/c1-3-4-6-12-26(34-16-17-35-26)13-11-20-23(36-24-10-5-7-15-33-24)18-22(32)25(20)21(9-8-14-30)27(28,29)19(2)31/h19-25,30-32H,3-18H2,1-2H3/t19?,20-,21?,22-,23+,24?,25+/m0/s1
InChIKeyFXTHZYKSTDVCNG-BRPWSDSJSA-N
XLogP4.40
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol?
The IUPAC name of 5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol (CID 22844343) is 5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol.
What is the SMILES notation for 5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol?
The canonical SMILES for 5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol is CCCCCC1(CC[C@@H]2[C@H](C(CCCO)C(F)(F)C(C)O)[C@@H](O)C[C@H]2OC2CCCCO2)OCCO1.
What is the InChIKey of 5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol?
The InChIKey is FXTHZYKSTDVCNG-BRPWSDSJSA-N. The full InChI is InChI=1S/C27H48F2O7/c1-3-4-6-12-26(34-16-17-35-26)13-11-20-23(36-24-10-5-7-15-33-24)18-22(32)25(20)21(9-8-14-30)27(28,29)19(2)31/h19-25,30-32H,3-18H2,1-2H3/t19?,20-,21?,22-,23+,24?,25+/m0/s1.
What are the key properties of 5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol?
5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol has a molecular weight of 522.67 g/mol, XLogP of 4.40, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol is sourced from PubChem (CID 22844343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).