(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C29H30ClNO8 — CID 89451599

About (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]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-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 89451599) has the molecular formula C29H30ClNO8 and a molecular weight of 556.01 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]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-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• PubChem CID: 89451599
• Molecular Formula: C29H30ClNO8
• Molecular Weight: 556.01 g/mol
• Exact Mass: 555.17
• IUPAC Name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• SMILES: CO/N=C(/COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1)c1ccccc1
• InChI: InChI=1S/C29H30ClNO8/c1-36-31-24(19-5-3-2-4-6-19)15-37-22-10-7-18(8-11-22)13-20-14-21(9-12-23(20)30)29-27(35)25(33)26(34)28(16-32,39-29)17-38-29/h2-12,14,25-27,32-35H,13,15-17H2,1H3/b31-24-/t25-,26-,27+,28-,29-/m0/s1
• InChIKey: CHGBBLZJDMMBGF-GKGLPZIWSA-N
• XLogP: 2.39
• TPSA: 130.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.01
LogP ≤ 5	2.39
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-[(2E)-2-methoxyimino-2-phenylethoxy]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-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 89451599) is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]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-[(2E)-2-methoxyimino-2-phenylethoxy]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-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is CO/N=C(/COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1)c1ccccc1.

What is the InChIKey of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The InChIKey is CHGBBLZJDMMBGF-GKGLPZIWSA-N. The full InChI is InChI=1S/C29H30ClNO8/c1-36-31-24(19-5-3-2-4-6-19)15-37-22-10-7-18(8-11-22)13-20-14-21(9-12-23(20)30)29-27(35)25(33)26(34)28(16-32,39-29)17-38-29/h2-12,14,25-27,32-35H,13,15-17H2,1H3/b31-24-/t25-,26-,27+,28-,29-/m0/s1.

What are the key properties of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]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-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 556.01 g/mol, XLogP of 2.39, 9 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-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 89451599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).