(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

C29H28F2O9 — CID 134570628

IUPAC(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
SMILESOC[C@@H]1C[C@H](O)[C@H](O)[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)O1
InChIInChI=1S/C29H28F2O9/c30-29(31)19-9-14(3-7-22-25(35)21(34)11-16(12-32)39-22)1-5-17(19)18-6-2-15(10-20(18)29)4-8-23-26(36)28(38)27(37)24(13-33)40-23/h1-2,5-6,9-10,16,21-28,32-38H,11-13H2/t16-,21-,22+,23+,24+,25-,26+,27+,28+/m0/s1
InChIKeyKOBZVLKIRUCSLL-RRTARNOOSA-N
MW558.53 g/mol
LogP-0.78
Rot. Bonds2

About (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

(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 (PubChem CID 134570628) has the molecular formula C29H28F2O9 and a molecular weight of 558.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134570628
Molecular FormulaC29H28F2O9
Molecular Weight558.53 g/mol
Exact Mass558.17
IUPAC Name(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
SMILESOC[C@@H]1C[C@H](O)[C@H](O)[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)O1
InChIInChI=1S/C29H28F2O9/c30-29(31)19-9-14(3-7-22-25(35)21(34)11-16(12-32)39-22)1-5-17(19)18-6-2-15(10-20(18)29)4-8-23-26(36)28(38)27(37)24(13-33)40-23/h1-2,5-6,9-10,16,21-28,32-38H,11-13H2/t16-,21-,22+,23+,24+,25-,26+,27+,28+/m0/s1
InChIKeyKOBZVLKIRUCSLL-RRTARNOOSA-N
XLogP-0.78
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 5-0.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@@H]1C[C@H](O)[C@H](O)[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)O1.
What is the InChIKey of (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?
The InChIKey is KOBZVLKIRUCSLL-RRTARNOOSA-N. The full InChI is InChI=1S/C29H28F2O9/c30-29(31)19-9-14(3-7-22-25(35)21(34)11-16(12-32)39-22)1-5-17(19)18-6-2-15(10-20(18)29)4-8-23-26(36)28(38)27(37)24(13-33)40-23/h1-2,5-6,9-10,16,21-28,32-38H,11-13H2/t16-,21-,22+,23+,24+,25-,26+,27+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 558.53 g/mol, XLogP of -0.78, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134570628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).