2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C35H40O11 — CID 123718733

About 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123718733) has the molecular formula C35H40O11 and a molecular weight of 636.69 g/mol. Its IUPAC name is 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[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: 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 123718733
• Molecular Formula: C35H40O11
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.26
• IUPAC Name: 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(C#Cc2ccc3c(c2)C(O)(CC2CCCC2)c2cc(C#CC4OC(CO)C(O)C(O)C4O)ccc2-3)C(O)C(O)C1O
• InChI: InChI=1S/C35H40O11/c36-16-27-31(40)33(42)29(38)25(45-27)11-7-18-5-9-21-22-10-6-19(8-12-26-30(39)34(43)32(41)28(17-37)46-26)14-24(22)35(44,23(21)13-18)15-20-3-1-2-4-20/h5-6,9-10,13-14,20,25-34,36-44H,1-4,15-17H2
• InChIKey: CJCJJJKNXYLCCB-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 200.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[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 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123718733) is 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[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 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[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 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(C#Cc2ccc3c(c2)C(O)(CC2CCCC2)c2cc(C#CC4OC(CO)C(O)C(O)C4O)ccc2-3)C(O)C(O)C1O.

What is the InChIKey of 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is CJCJJJKNXYLCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O11/c36-16-27-31(40)33(42)29(38)25(45-27)11-7-18-5-9-21-22-10-6-19(8-12-26-30(39)34(43)32(41)28(17-37)46-26)14-24(22)35(44,23(21)13-18)15-20-3-1-2-4-20/h5-6,9-10,13-14,20,25-34,36-44H,1-4,15-17H2.

What are the key properties of 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[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 636.69 g/mol, XLogP of -1.13, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[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 123718733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).