(2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C35H68O12 — CID 146673509

About (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 146673509) has the molecular formula C35H68O12 and a molecular weight of 680.92 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 146673509
• Molecular Formula: C35H68O12
• Molecular Weight: 680.92 g/mol
• Exact Mass: 680.47
• IUPAC Name: (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCC(CO)(CCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C35H68O12/c1-3-5-7-9-11-13-15-17-19-35(23-38,20-18-16-14-12-10-8-6-4-2)24-44-33-31(43)29(41)32(26(22-37)46-33)47-34-30(42)28(40)27(39)25(21-36)45-34/h25-34,36-43H,3-24H2,1-2H3/t25-,26-,27-,28+,29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: CWGBAILZJUHZJB-AVGDHZLVSA-N
• XLogP: 2.67
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.92
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 146673509) is (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCC(CO)(CCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is CWGBAILZJUHZJB-AVGDHZLVSA-N. The full InChI is InChI=1S/C35H68O12/c1-3-5-7-9-11-13-15-17-19-35(23-38,20-18-16-14-12-10-8-6-4-2)24-44-33-31(43)29(41)32(26(22-37)46-33)47-34-30(42)28(40)27(39)25(21-36)45-34/h25-34,36-43H,3-24H2,1-2H3/t25-,26-,27-,28+,29-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 680.92 g/mol, XLogP of 2.67, 26 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 146673509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).