[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate

C35H38O12 — CID 122492121

IUPAC[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C#Cc1ccc2c(c1)C1(CCOCC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-2
InChIInChI=1S/C35H38O12/c1-18(38)45-34-26(47-28(17-37)31(41)33(34)43)9-5-20-3-7-22-21-6-2-19(4-8-25-29(39)32(42)30(40)27(16-36)46-25)14-23(21)35(24(22)15-20)10-12-44-13-11-35/h2-3,6-7,14-15,25-34,36-37,39-43H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33+,34-/m1/s1
InChIKeyCHQVAAZICBPQRB-NXIHPFNFSA-N
MW650.68 g/mol
LogP-1.28
Rot. Bonds3

About [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate

[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate (PubChem CID 122492121) has the molecular formula C35H38O12 and a molecular weight of 650.68 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate
PubChem CID122492121
Molecular FormulaC35H38O12
Molecular Weight650.68 g/mol
Exact Mass650.24
IUPAC Name[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C#Cc1ccc2c(c1)C1(CCOCC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-2
InChIInChI=1S/C35H38O12/c1-18(38)45-34-26(47-28(17-37)31(41)33(34)43)9-5-20-3-7-22-21-6-2-19(4-8-25-29(39)32(42)30(40)27(16-36)46-25)14-23(21)35(24(22)15-20)10-12-44-13-11-35/h2-3,6-7,14-15,25-34,36-37,39-43H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33+,34-/m1/s1
InChIKeyCHQVAAZICBPQRB-NXIHPFNFSA-N
XLogP-1.28
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 5-1.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate (CID 122492121) is [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C#Cc1ccc2c(c1)C1(CCOCC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-2.
What is the InChIKey of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate?
The InChIKey is CHQVAAZICBPQRB-NXIHPFNFSA-N. The full InChI is InChI=1S/C35H38O12/c1-18(38)45-34-26(47-28(17-37)31(41)33(34)43)9-5-20-3-7-22-21-6-2-19(4-8-25-29(39)32(42)30(40)27(16-36)46-25)14-23(21)35(24(22)15-20)10-12-44-13-11-35/h2-3,6-7,14-15,25-34,36-37,39-43H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33+,34-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate?
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate has a molecular weight of 650.68 g/mol, XLogP of -1.28, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-3-yl] acetate is sourced from PubChem (CID 122492121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).