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;N-ethynoxyformamide

C23H37NO18 — CID 177037047

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;N-ethynoxyformamide

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;N-ethynoxyformamide (PubChem CID 177037047) has the molecular formula C23H37NO18 and a molecular weight of 615.54 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;N-ethynoxyformamide.

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;N-ethynoxyformamide
• PubChem CID: 177037047
• Molecular Formula: C23H37NO18
• Molecular Weight: 615.54 g/mol
• Exact Mass: 615.20
• 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;N-ethynoxyformamide
• SMILES: C#CONC=O.COCOC1OC(CO)C(O)[C@H](OC2OC(CO)C(O)C(OC3OC4COC4C(O)C3O)C2O)C1O
• InChI: InChI=1S/C20H34O16.C3H3NO2/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;1-2-6-4-3-5/h6-28H,2-5H2,1H3;1,3H,(H,4,5)/t6?,7?,8?,9?,10?,11?,12?,13?,14?,15?,16-,17?,18?,19?,20?;/m0./s1
• InChIKey: UTHDVJPWHFUZRD-DNMHKCLWSA-N
• XLogP: -6.64
• TPSA: 274.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.54
LogP ≤ 5	-6.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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;N-ethynoxyformamide?

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;N-ethynoxyformamide (CID 177037047) 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;N-ethynoxyformamide.

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;N-ethynoxyformamide?

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;N-ethynoxyformamide is C#CONC=O.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;N-ethynoxyformamide?

The InChIKey is UTHDVJPWHFUZRD-DNMHKCLWSA-N. The full InChI is InChI=1S/C20H34O16.C3H3NO2/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;1-2-6-4-3-5/h6-28H,2-5H2,1H3;1,3H,(H,4,5)/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;N-ethynoxyformamide?

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;N-ethynoxyformamide has a molecular weight of 615.54 g/mol, XLogP of -6.64, 11 rotatable bonds, 9 hydrogen bond donors, and 18 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;N-ethynoxyformamide is sourced from PubChem (CID 177037047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).