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

C33H36O10 — CID 144652699

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

(5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 144652699) has the molecular formula C33H36O10 and a molecular weight of 592.64 g/mol. Its IUPAC name is (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 144652699
• Molecular Formula: C33H36O10
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.23
• IUPAC Name: (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1CC(O)C(O)C(C#Cc2ccc3c(c2)C2(CCOCC2)c2cc(C#CC4OC(CO)[C@@H](O)C(O)C4O)ccc2-3)O1
• InChI: InChI=1S/C33H36O10/c34-16-20-15-25(36)29(37)26(42-20)7-3-18-1-5-21-22-6-2-19(4-8-27-30(38)32(40)31(39)28(17-35)43-27)14-24(22)33(23(21)13-18)9-11-41-12-10-33/h1-2,5-6,13-14,20,25-32,34-40H,9-12,15-17H2/t20?,25?,26?,27?,28?,29?,30?,31-,32?/m1/s1
• InChIKey: RPPXMZMXIDTFQP-VNFKQIGUSA-N
• XLogP: -0.82
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	7
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-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 144652699) is (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1CC(O)C(O)C(C#Cc2ccc3c(c2)C2(CCOCC2)c2cc(C#CC4OC(CO)[C@@H](O)C(O)C4O)ccc2-3)O1.

What is the InChIKey of (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is RPPXMZMXIDTFQP-VNFKQIGUSA-N. The full InChI is InChI=1S/C33H36O10/c34-16-20-15-25(36)29(37)26(42-20)7-3-18-1-5-21-22-6-2-19(4-8-27-30(38)32(40)31(39)28(17-35)43-27)14-24(22)33(23(21)13-18)9-11-41-12-10-33/h1-2,5-6,13-14,20,25-32,34-40H,9-12,15-17H2/t20?,25?,26?,27?,28?,29?,30?,31-,32?/m1/s1.

What are the key properties of (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 592.64 g/mol, XLogP of -0.82, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 144652699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).