5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol

C27H44F2O7 — CID 15222238

IUPAC5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol
SMILESCCCCCC1(CC[C@@H]2[C@@H](CC(O)C(F)(F)C#CCCO)[C@@H](O)C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C27H44F2O7/c1-2-3-5-11-26(34-16-17-35-26)13-10-20-21(18-24(32)27(28,29)12-6-7-14-30)22(31)19-23(20)36-25-9-4-8-15-33-25/h20-25,30-32H,2-5,7-11,13-19H2,1H3/t20-,21-,22+,23-,24?,25?/m1/s1
InChIKeySXHYIVMEDXNDPB-LTVZJRKOSA-N
MW518.64 g/mol
LogP3.77
Rot. Bonds13

About 5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol

5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol (PubChem CID 15222238) has the molecular formula C27H44F2O7 and a molecular weight of 518.64 g/mol. Its IUPAC name is 5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol.

Molecular Properties

Compound Name5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol
PubChem CID15222238
Molecular FormulaC27H44F2O7
Molecular Weight518.64 g/mol
Exact Mass518.31
IUPAC Name5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol
SMILESCCCCCC1(CC[C@@H]2[C@@H](CC(O)C(F)(F)C#CCCO)[C@@H](O)C[C@H]2OC2CCCCO2)OCCO1
InChIInChI=1S/C27H44F2O7/c1-2-3-5-11-26(34-16-17-35-26)13-10-20-21(18-24(32)27(28,29)12-6-7-14-30)22(31)19-23(20)36-25-9-4-8-15-33-25/h20-25,30-32H,2-5,7-11,13-19H2,1H3/t20-,21-,22+,23-,24?,25?/m1/s1
InChIKeySXHYIVMEDXNDPB-LTVZJRKOSA-N
XLogP3.77
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-ol
CID 15222226
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
(4S)-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 57157032
(2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 67577011
(3R,4R,5R)-4-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]-5-methylcyclopentane-1,3-diol
CID 68308097
4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 77317010
(2R,4R)-4-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 89691788
cis-(3R,4R)-4-[2-[2-(1,1-difluoroheptyl)-1,3-dioxolan-2-yl]ethyl]cyclopentane-1,3-diol
CID 117905641
1-[(1R,2R,4S,5R)-2-tetrahydropyranyloxy-4-t-butylsilyloxy-5-(2(RS)-hydroxy-3,3-difluoro-7-t-butyldimethylsilyloxy-4-heptynyl}-cyclopentyl]-3,3-ethylenedioxy-octane
CID 123496017
(3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 139652565
4-(4,4-difluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 142632625
(3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol
CID 162595539

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol?
The IUPAC name of 5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol (CID 15222238) is 5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol.
What is the SMILES notation for 5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol?
The canonical SMILES for 5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol is CCCCCC1(CC[C@@H]2[C@@H](CC(O)C(F)(F)C#CCCO)[C@@H](O)C[C@H]2OC2CCCCO2)OCCO1.
What is the InChIKey of 5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol?
The InChIKey is SXHYIVMEDXNDPB-LTVZJRKOSA-N. The full InChI is InChI=1S/C27H44F2O7/c1-2-3-5-11-26(34-16-17-35-26)13-10-20-21(18-24(32)27(28,29)12-6-7-14-30)22(31)19-23(20)36-25-9-4-8-15-33-25/h20-25,30-32H,2-5,7-11,13-19H2,1H3/t20-,21-,22+,23-,24?,25?/m1/s1.
What are the key properties of 5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol?
5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol has a molecular weight of 518.64 g/mol, XLogP of 3.77, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-3-yne-1,6-diol is sourced from PubChem (CID 15222238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).