(2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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

C31H34O10 — CID 76684420

IUPAC(2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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
SMILESCC1(C)c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2-c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21
InChIInChI=1S/C31H34O10/c1-31(2)19-11-15(5-9-21-25(34)29(38)27(36)23(13-32)40-21)3-7-17(19)18-8-4-16(12-20(18)31)6-10-22-26(35)30(39)28(37)24(14-33)41-22/h3-4,7-8,11-12,21-30,32-39H,13-14H2,1-2H3/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyULDOOFJUXWFOCP-OPHHTLMESA-N
MW566.60 g/mol
LogP-1.62
Rot. Bonds2

About (2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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

(2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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 (PubChem CID 76684420) has the molecular formula C31H34O10 and a molecular weight of 566.60 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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
PubChem CID76684420
Molecular FormulaC31H34O10
Molecular Weight566.60 g/mol
Exact Mass566.22
IUPAC Name(2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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
SMILESCC1(C)c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2-c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21
InChIInChI=1S/C31H34O10/c1-31(2)19-11-15(5-9-21-25(34)29(38)27(36)23(13-32)40-21)3-7-17(19)18-8-4-16(12-20(18)31)6-10-22-26(35)30(39)28(37)24(14-33)41-22/h3-4,7-8,11-12,21-30,32-39H,13-14H2,1-2H3/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyULDOOFJUXWFOCP-OPHHTLMESA-N
XLogP-1.62
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 5-1.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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 with MolForge

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Related Compounds

(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-(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,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
(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
(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
(5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144652863
(2R,4R,5S)-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 162592955
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[2-[1-(hydroxymethyl)cyclopentyl]ethynyl]phenyl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 16065371
4,4'-[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9H-fluorene-2,7-diyl]bis(2-methyl-3-butyn-2-ol)
CID 67248833
(2R,3S,4R,5S,6R)-2-[2-[2,5-diethyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76683520

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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?
The IUPAC name of (2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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 76684420) is (2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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 is CC1(C)c2cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc2-c2ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc21.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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?
The InChIKey is ULDOOFJUXWFOCP-OPHHTLMESA-N. The full InChI is InChI=1S/C31H34O10/c1-31(2)19-11-15(5-9-21-25(34)29(38)27(36)23(13-32)40-21)3-7-17(19)18-8-4-16(12-20(18)31)6-10-22-26(35)30(39)28(37)24(14-33)41-22/h3-4,7-8,11-12,21-30,32-39H,13-14H2,1-2H3/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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?
(2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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 has a molecular weight of 566.60 g/mol, XLogP of -1.62, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-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 is sourced from PubChem (CID 76684420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).