3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid

C34H38O13 — CID 90238688

IUPAC3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid
SMILESO=C(O)CCC1(CCO)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/C34H38O13/c35-12-11-34(10-9-27(38)39)21-13-17(3-7-23-28(40)32(44)30(42)25(15-36)46-23)1-5-19(21)20-6-2-18(14-22(20)34)4-8-24-29(41)33(45)31(43)26(16-37)47-24/h1-2,5-6,13-14,23-26,28-33,35-37,40-45H,9-12,15-16H2,(H,38,39)/t23-,24-,25-,26-,28-,29-,30-,31-,32-,33-/m1/s1
InChIKeyAAOJHEPYGKPVFS-XXUBWBAASA-N
MW654.67 g/mol
LogP-2.41
Rot. Bonds7

About 3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid

3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid (PubChem CID 90238688) has the molecular formula C34H38O13 and a molecular weight of 654.67 g/mol. Its IUPAC name is 3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid
PubChem CID90238688
Molecular FormulaC34H38O13
Molecular Weight654.67 g/mol
Exact Mass654.23
IUPAC Name3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid
SMILESO=C(O)CCC1(CCO)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/C34H38O13/c35-12-11-34(10-9-27(38)39)21-13-17(3-7-23-28(40)32(44)30(42)25(15-36)46-23)1-5-19(21)20-6-2-18(14-22(20)34)4-8-24-29(41)33(45)31(43)26(16-37)47-24/h1-2,5-6,13-14,23-26,28-33,35-37,40-45H,9-12,15-16H2,(H,38,39)/t23-,24-,25-,26-,28-,29-,30-,31-,32-,33-/m1/s1
InChIKeyAAOJHEPYGKPVFS-XXUBWBAASA-N
XLogP-2.41
TPSA237.83 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 5-2.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid?
The IUPAC name of 3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid (CID 90238688) is 3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid.
What is the SMILES notation for 3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid?
The canonical SMILES for 3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid is O=C(O)CCC1(CCO)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 3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid?
The InChIKey is AAOJHEPYGKPVFS-XXUBWBAASA-N. The full InChI is InChI=1S/C34H38O13/c35-12-11-34(10-9-27(38)39)21-13-17(3-7-23-28(40)32(44)30(42)25(15-36)46-23)1-5-19(21)20-6-2-18(14-22(20)34)4-8-24-29(41)33(45)31(43)26(16-37)47-24/h1-2,5-6,13-14,23-26,28-33,35-37,40-45H,9-12,15-16H2,(H,38,39)/t23-,24-,25-,26-,28-,29-,30-,31-,32-,33-/m1/s1.
What are the key properties of 3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid?
3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid has a molecular weight of 654.67 g/mol, XLogP of -2.41, 7 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid is sourced from PubChem (CID 90238688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).