(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol

C30H56O12 — CID 174899913

About (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol (PubChem CID 174899913) has the molecular formula C30H56O12 and a molecular weight of 608.77 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol
• PubChem CID: 174899913
• Molecular Formula: C30H56O12
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.38
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCCCCC1(OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CO1
• InChI: InChI=1S/C30H56O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(20-39-29)38-18-22-23(33)25(35)26(36)28(40-22)42-30(19-32)27(37)24(34)21(17-31)41-30/h21-28,31-37H,2-20H2,1H3/t21-,22-,23-,24-,25+,26-,27+,28-,29?,30+/m1/s1
• InChIKey: LYFPCGDYXXFMRK-IHISEKLMSA-N
• XLogP: 1.23
• TPSA: 191.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol (CID 174899913) is (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol is CCCCCCCCCCCCCCCCC1(OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CO1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol?

The InChIKey is LYFPCGDYXXFMRK-IHISEKLMSA-N. The full InChI is InChI=1S/C30H56O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(20-39-29)38-18-22-23(33)25(35)26(36)28(40-22)42-30(19-32)27(37)24(34)21(17-31)41-30/h21-28,31-37H,2-20H2,1H3/t21-,22-,23-,24-,25+,26-,27+,28-,29?,30+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol has a molecular weight of 608.77 g/mol, XLogP of 1.23, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[(2-hexadecyloxiran-2-yl)oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 174899913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).