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

C29H28O11 — CID 76684335

IUPAC2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one
SMILESO=C1c2cc(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/C29H28O11/c30-11-21-26(35)28(37)24(33)19(39-21)7-3-13-1-5-15-16-6-2-14(10-18(16)23(32)17(15)9-13)4-8-20-25(34)29(38)27(36)22(12-31)40-20/h1-2,5-6,9-10,19-22,24-31,33-38H,11-12H2/t19-,20-,21-,22-,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyRCEPHLHCUYCDEH-RAVSLLPSSA-N
MW552.53 g/mol
LogP-2.71
Rot. Bonds2

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

2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one (PubChem CID 76684335) has the molecular formula C29H28O11 and a molecular weight of 552.53 g/mol. Its IUPAC name is 2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one.

Molecular Properties

Compound Name2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one
PubChem CID76684335
Molecular FormulaC29H28O11
Molecular Weight552.53 g/mol
Exact Mass552.16
IUPAC Name2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one
SMILESO=C1c2cc(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/C29H28O11/c30-11-21-26(35)28(37)24(33)19(39-21)7-3-13-1-5-15-16-6-2-14(10-18(16)23(32)17(15)9-13)4-8-20-25(34)29(38)27(36)22(12-31)40-20/h1-2,5-6,9-10,19-22,24-31,33-38H,11-12H2/t19-,20-,21-,22-,24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyRCEPHLHCUYCDEH-RAVSLLPSSA-N
XLogP-2.71
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 5-2.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one?
The IUPAC name of 2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one (CID 76684335) is 2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one.
What is the SMILES notation for 2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one?
The canonical SMILES for 2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one is O=C1c2cc(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 2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one?
The InChIKey is RCEPHLHCUYCDEH-RAVSLLPSSA-N. The full InChI is InChI=1S/C29H28O11/c30-11-21-26(35)28(37)24(33)19(39-21)7-3-13-1-5-15-16-6-2-14(10-18(16)23(32)17(15)9-13)4-8-20-25(34)29(38)27(36)22(12-31)40-20/h1-2,5-6,9-10,19-22,24-31,33-38H,11-12H2/t19-,20-,21-,22-,24-,25-,26-,27-,28-,29-/m1/s1.
What are the key properties of 2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one?
2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one has a molecular weight of 552.53 g/mol, XLogP of -2.71, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-one is sourced from PubChem (CID 76684335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).