(2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol

C30H30F2O10 — CID 126704230

IUPAC(2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol
SMILESOCC[C@H]1O[C@H](C#Cc2ccc3c(c2)C(F)(F)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-3)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H30F2O10/c31-30(32)18-11-14(3-7-20-24(35)28(39)26(37)22(41-20)9-10-33)1-5-16(18)17-6-2-15(12-19(17)30)4-8-21-25(36)29(40)27(38)23(13-34)42-21/h1-2,5-6,11-12,20-29,33-40H,9-10,13H2/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyGVQKLOUEVXCFKA-VEDGSLNGSA-N
MW588.56 g/mol
LogP-1.41
Rot. Bonds3

About (2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol (PubChem CID 126704230) has the molecular formula C30H30F2O10 and a molecular weight of 588.56 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol
PubChem CID126704230
Molecular FormulaC30H30F2O10
Molecular Weight588.56 g/mol
Exact Mass588.18
IUPAC Name(2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol
SMILESOCC[C@H]1O[C@H](C#Cc2ccc3c(c2)C(F)(F)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-3)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H30F2O10/c31-30(32)18-11-14(3-7-20-24(35)28(39)26(37)22(41-20)9-10-33)1-5-16(18)17-6-2-15(12-19(17)30)4-8-21-25(36)29(40)27(38)23(13-34)42-21/h1-2,5-6,11-12,20-29,33-40H,9-10,13H2/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyGVQKLOUEVXCFKA-VEDGSLNGSA-N
XLogP-1.41
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 5-1.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71078416
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
CID 76683524
(2R,3S,4R,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76684333
2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78003013
2-(Hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
CID 123399075
2-[2-[9,9-Difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123660067
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 126646756
2-(hydroxymethyl)-6-[4-methyl-7-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 130226052
2-[4-ethyl-7-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 130226571
(2R,3S,4R,5S,6R)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,9-difluorofluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134570628
(3R,4R,5S,6R)-2-[7-(difluoromethyl)-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144484294
(5S)-2-[2-[3-(fluoromethyl)-4-[2-(fluoromethyl)-4-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144652791

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol (CID 126704230) is (2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol is OCC[C@H]1O[C@H](C#Cc2ccc3c(c2)C(F)(F)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-3)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol?
The InChIKey is GVQKLOUEVXCFKA-VEDGSLNGSA-N. The full InChI is InChI=1S/C30H30F2O10/c31-30(32)18-11-14(3-7-20-24(35)28(39)26(37)22(41-20)9-10-33)1-5-16(18)17-6-2-15(12-19(17)30)4-8-21-25(36)29(40)27(38)23(13-34)42-21/h1-2,5-6,11-12,20-29,33-40H,9-10,13H2/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol has a molecular weight of 588.56 g/mol, XLogP of -1.41, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol is sourced from PubChem (CID 126704230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).