(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol

C33H36O11 — CID 76684238

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](C#Cc2ccc3c(c2)C2(CCOCC2)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-3)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C33H36O11/c34-15-25-29(38)31(40)27(36)23(43-25)7-3-17-1-5-19-20-6-2-18(4-8-24-28(37)32(41)30(39)26(16-35)44-24)14-22(20)33(21(19)13-17)9-11-42-12-10-33/h1-2,5-6,13-14,23-32,34-41H,9-12,15-16H2/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m1/s1
InChIKeyLBAVYHGZMAOBKW-BCLGHQEKSA-N
MW608.64 g/mol
LogP-1.85
Rot. Bonds2

About (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol (PubChem CID 76684238) has the molecular formula C33H36O11 and a molecular weight of 608.64 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol
PubChem CID76684238
Molecular FormulaC33H36O11
Molecular Weight608.64 g/mol
Exact Mass608.23
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](C#Cc2ccc3c(c2)C2(CCOCC2)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-3)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C33H36O11/c34-15-25-29(38)31(40)27(36)23(43-25)7-3-17-1-5-19-20-6-2-18(4-8-24-28(37)32(41)30(39)26(16-35)44-24)14-22(20)33(21(19)13-17)9-11-42-12-10-33/h1-2,5-6,13-14,23-32,34-41H,9-12,15-16H2/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m1/s1
InChIKeyLBAVYHGZMAOBKW-BCLGHQEKSA-N
XLogP-1.85
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 5-1.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]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-(hydroxymethyl)-6-[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]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol (CID 76684238) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol is OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C2(CCOCC2)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-3)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol?
The InChIKey is LBAVYHGZMAOBKW-BCLGHQEKSA-N. The full InChI is InChI=1S/C33H36O11/c34-15-25-29(38)31(40)27(36)23(43-25)7-3-17-1-5-19-20-6-2-18(4-8-24-28(37)32(41)30(39)26(16-35)44-24)14-22(20)33(21(19)13-17)9-11-42-12-10-33/h1-2,5-6,13-14,23-32,34-41H,9-12,15-16H2/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol has a molecular weight of 608.64 g/mol, XLogP of -1.85, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol is sourced from PubChem (CID 76684238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).