3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol

C20H34O16 — CID 177037048

About 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol

3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol (PubChem CID 177037048) has the molecular formula C20H34O16 and a molecular weight of 530.48 g/mol. Its IUPAC name is 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol.

Molecular Properties

• Compound Name: 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol
• PubChem CID: 177037048
• Molecular Formula: C20H34O16
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.18
• IUPAC Name: 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol
• SMILES: COCOC1OC(CO)C(O)[C@H](OC2OC(CO)C(O)C(OC3OC4COC4C(O)C3O)C2O)C1O
• InChI: InChI=1S/C20H34O16/c1-29-5-31-18-13(27)16(9(23)6(2-21)32-18)36-20-14(28)17(10(24)7(3-22)33-20)35-19-12(26)11(25)15-8(34-19)4-30-15/h6-28H,2-5H2,1H3/t6?,7?,8?,9?,10?,11?,12?,13?,14?,15?,16-,17?,18?,19?,20?/m0/s1
• InChIKey: LQWAAPSRAWKGLF-ZKTQGDTESA-N
• XLogP: -5.90
• TPSA: 235.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	-5.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol?

The IUPAC name of 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol (CID 177037048) is 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol.

What is the SMILES notation for 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol?

The canonical SMILES for 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol is COCOC1OC(CO)C(O)[C@H](OC2OC(CO)C(O)C(OC3OC4COC4C(O)C3O)C2O)C1O.

What is the InChIKey of 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol?

The InChIKey is LQWAAPSRAWKGLF-ZKTQGDTESA-N. The full InChI is InChI=1S/C20H34O16/c1-29-5-31-18-13(27)16(9(23)6(2-21)32-18)36-20-14(28)17(10(24)7(3-22)33-20)35-19-12(26)11(25)15-8(34-19)4-30-15/h6-28H,2-5H2,1H3/t6?,7?,8?,9?,10?,11?,12?,13?,14?,15?,16-,17?,18?,19?,20?/m0/s1.

What are the key properties of 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol?

3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol has a molecular weight of 530.48 g/mol, XLogP of -5.90, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,7-dioxabicyclo[4.2.0]octane-4,5-diol is sourced from PubChem (CID 177037048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).