ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate

C24H32O12 — CID 117065327

About ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate

ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate (PubChem CID 117065327) has the molecular formula C24H32O12 and a molecular weight of 512.51 g/mol. Its IUPAC name is ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate.

Molecular Properties

• Compound Name: ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
• PubChem CID: 117065327
• Molecular Formula: C24H32O12
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.19
• IUPAC Name: ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
• SMILES: CC.O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1
• InChI: InChI=1S/C22H26O12.C2H6/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9;1-2/h1-6,11-18,20-21,23-28H,7-8H2;1-2H3/t11-,12-,13-,14-,15?,16-,17+,18+,20+,21+,22-;/m1./s1
• InChIKey: HDJSRSCFWHTJOZ-PDAWJJJMSA-N
• XLogP: -0.99
• TPSA: 187.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate?

The IUPAC name of ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate (CID 117065327) is ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate.

What is the SMILES notation for ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate?

The canonical SMILES for ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate is CC.O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1.

What is the InChIKey of ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate?

The InChIKey is HDJSRSCFWHTJOZ-PDAWJJJMSA-N. The full InChI is InChI=1S/C22H26O12.C2H6/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9;1-2/h1-6,11-18,20-21,23-28H,7-8H2;1-2H3/t11-,12-,13-,14-,15?,16-,17+,18+,20+,21+,22-;/m1./s1.

What are the key properties of ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate?

ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate has a molecular weight of 512.51 g/mol, XLogP of -0.99, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate is sourced from PubChem (CID 117065327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).