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

C31H34O10 — CID 134570435

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

(5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134570435) has the molecular formula C31H34O10 and a molecular weight of 566.60 g/mol. Its IUPAC name is (5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-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: (5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 134570435
• Molecular Formula: C31H34O10
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.22
• IUPAC Name: (5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1(C)c2cc(C#CC3OC(CO)[C@@H](O)C(O)C3O)ccc2-c2ccc(C#CC3OC(CO)[C@@H](O)C(O)C3O)cc21
• InChI: InChI=1S/C31H34O10/c1-31(2)19-11-15(5-9-21-25(34)29(38)27(36)23(13-32)40-21)3-7-17(19)18-8-4-16(12-20(18)31)6-10-22-26(35)30(39)28(37)24(14-33)41-22/h3-4,7-8,11-12,21-30,32-39H,13-14H2,1-2H3/t21?,22?,23?,24?,25?,26?,27-,28-,29?,30?/m1/s1
• InChIKey: ULDOOFJUXWFOCP-CVTGTYQYSA-N
• XLogP: -1.62
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-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 (5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134570435) is (5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-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 (5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-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 (5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)c2cc(C#CC3OC(CO)[C@@H](O)C(O)C3O)ccc2-c2ccc(C#CC3OC(CO)[C@@H](O)C(O)C3O)cc21.

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

The InChIKey is ULDOOFJUXWFOCP-CVTGTYQYSA-N. The full InChI is InChI=1S/C31H34O10/c1-31(2)19-11-15(5-9-21-25(34)29(38)27(36)23(13-32)40-21)3-7-17(19)18-8-4-16(12-20(18)31)6-10-22-26(35)30(39)28(37)24(14-33)41-22/h3-4,7-8,11-12,21-30,32-39H,13-14H2,1-2H3/t21?,22?,23?,24?,25?,26?,27-,28-,29?,30?/m1/s1.

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

(5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-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 566.60 g/mol, XLogP of -1.62, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-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 134570435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).