(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C30H58O12 — CID 69103773

About (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 69103773) has the molecular formula C30H58O12 and a molecular weight of 610.78 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 69103773
• Molecular Formula: C30H58O12
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.39
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCCCCOCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C30H58O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-38-17-18-39-29-27(36)26(35)24(33)22(42-29)20-40-30-28(37)25(34)23(32)21(19-31)41-30/h21-37H,2-20H2,1H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1
• InChIKey: PONAWKSOLUVHFB-KJRJSTJOSA-N
• XLogP: 1.12
• TPSA: 187.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	7
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,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 69103773) is (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCOCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PONAWKSOLUVHFB-KJRJSTJOSA-N. The full InChI is InChI=1S/C30H58O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-38-17-18-39-29-27(36)26(35)24(33)22(42-29)20-40-30-28(37)25(34)23(32)21(19-31)41-30/h21-37H,2-20H2,1H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 610.78 g/mol, XLogP of 1.12, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 69103773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).