[(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate

C18H32O13 — CID 118900712

About [(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate

[(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate (PubChem CID 118900712) has the molecular formula C18H32O13 and a molecular weight of 456.44 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate
• PubChem CID: 118900712
• Molecular Formula: C18H32O13
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.18
• IUPAC Name: [(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate
• SMILES: CCCOCCOC1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC=O
• InChI: InChI=1S/C18H32O13/c1-2-3-26-4-5-27-17-16(14(25)12(23)9(6-19)29-17)31-18-15(28-8-21)13(24)11(22)10(7-20)30-18/h8-20,22-25H,2-7H2,1H3/t9-,10+,11+,12+,13-,14-,15-,16-,17?,18+/m0/s1
• InChIKey: YQJONGGDKFIZAE-SPRUOYKOSA-N
• XLogP: -3.77
• TPSA: 193.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate (CID 118900712) is [(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate.

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

The canonical SMILES for [(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate is CCCOCCOC1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC=O.

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

The InChIKey is YQJONGGDKFIZAE-SPRUOYKOSA-N. The full InChI is InChI=1S/C18H32O13/c1-2-3-26-4-5-27-17-16(14(25)12(23)9(6-19)29-17)31-18-15(28-8-21)13(24)11(22)10(7-20)30-18/h8-20,22-25H,2-7H2,1H3/t9-,10+,11+,12+,13-,14-,15-,16-,17?,18+/m0/s1.

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

[(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate has a molecular weight of 456.44 g/mol, XLogP of -3.77, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-propoxyethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] formate is sourced from PubChem (CID 118900712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).