(1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C30H32ClNO8 — CID 71534985

About (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

(1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 71534985) has the molecular formula C30H32ClNO8 and a molecular weight of 570.04 g/mol. Its IUPAC name is (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

• Compound Name: (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• PubChem CID: 71534985
• Molecular Formula: C30H32ClNO8
• Molecular Weight: 570.04 g/mol
• Exact Mass: 569.18
• IUPAC Name: (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• SMILES: CCO/N=C(/C)c1ccc(Oc2ccc(Cc3cc([C@@]45OC[C@](CO)(O4)[C@H](O)[C@H](O)[C@H]5O)ccc3Cl)cc2)cc1
• InChI: InChI=1S/C30H32ClNO8/c1-3-38-32-18(2)20-6-11-24(12-7-20)39-23-9-4-19(5-10-23)14-21-15-22(8-13-25(21)31)30-28(36)26(34)27(35)29(16-33,40-30)17-37-30/h4-13,15,26-28,33-36H,3,14,16-17H2,1-2H3/b32-18-/t26-,27+,28+,29-,30+/m0/s1
• InChIKey: IIFYUMVJDDUPAU-YHEAIWJISA-N
• XLogP: 3.51
• TPSA: 130.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.04
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The IUPAC name of (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 71534985) is (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

What is the SMILES notation for (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The canonical SMILES for (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is CCO/N=C(/C)c1ccc(Oc2ccc(Cc3cc([C@@]45OC[C@](CO)(O4)[C@H](O)[C@H](O)[C@H]5O)ccc3Cl)cc2)cc1.

What is the InChIKey of (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The InChIKey is IIFYUMVJDDUPAU-YHEAIWJISA-N. The full InChI is InChI=1S/C30H32ClNO8/c1-3-38-32-18(2)20-6-11-24(12-7-20)39-23-9-4-19(5-10-23)14-21-15-22(8-13-25(21)31)30-28(36)26(34)27(35)29(16-33,40-30)17-37-30/h4-13,15,26-28,33-36H,3,14,16-17H2,1-2H3/b32-18-/t26-,27+,28+,29-,30+/m0/s1.

What are the key properties of (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

(1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 570.04 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 71534985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).