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

C28H28ClNO8 — CID 89451474

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

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 89451474) has the molecular formula C28H28ClNO8 and a molecular weight of 541.98 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

• Compound Name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• PubChem CID: 89451474
• Molecular Formula: C28H28ClNO8
• Molecular Weight: 541.98 g/mol
• Exact Mass: 541.15
• IUPAC Name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• SMILES: CO/N=C\c1ccc(Oc2ccc(Cc3cc([C@]45OC[C@](CO)(O4)[C@@H](O)[C@H](O)[C@H]5O)ccc3Cl)cc2)cc1
• InChI: InChI=1S/C28H28ClNO8/c1-35-30-14-18-4-9-22(10-5-18)37-21-7-2-17(3-8-21)12-19-13-20(6-11-23(19)29)28-26(34)24(32)25(33)27(15-31,38-28)16-36-28/h2-11,13-14,24-26,31-34H,12,15-16H2,1H3/b30-14-/t24-,25-,26+,27-,28-/m0/s1
• InChIKey: QSLUJTWLJGGZFN-VLJRGBHLSA-N
• XLogP: 2.73
• TPSA: 130.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.98
LogP ≤ 5	2.73
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,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The IUPAC name of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 89451474) is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

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

The canonical SMILES for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is CO/N=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,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The InChIKey is QSLUJTWLJGGZFN-VLJRGBHLSA-N. The full InChI is InChI=1S/C28H28ClNO8/c1-35-30-14-18-4-9-22(10-5-18)37-21-7-2-17(3-8-21)12-19-13-20(6-11-23(19)29)28-26(34)24(32)25(33)27(15-31,38-28)16-36-28/h2-11,13-14,24-26,31-34H,12,15-16H2,1H3/b30-14-/t24-,25-,26+,27-,28-/m0/s1.

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

(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 541.98 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[4-[(Z)-methoxyiminomethyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 89451474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).