(1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C26H32ClNO7 — CID 90337105

About (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]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-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 90337105) has the molecular formula C26H32ClNO7 and a molecular weight of 506.00 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]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-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• PubChem CID: 90337105
• Molecular Formula: C26H32ClNO7
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.19
• IUPAC Name: (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• SMILES: CC/C(=N\OC(C)C)c1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
• InChI: InChI=1S/C26H32ClNO7/c1-4-21(28-34-15(2)3)17-7-5-16(6-8-17)11-18-12-19(9-10-20(18)27)26-24(32)22(30)23(31)25(13-29,35-26)14-33-26/h5-10,12,15,22-24,29-32H,4,11,13-14H2,1-3H3/b28-21+/t22-,23-,24+,25-,26-/m0/s1
• InChIKey: MLIAPIRPARSLIY-WMPQRXEDSA-N
• XLogP: 2.50
• TPSA: 120.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]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-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 90337105) is (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]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-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]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-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is CC/C(=N\OC(C)C)c1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1.

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

The InChIKey is MLIAPIRPARSLIY-WMPQRXEDSA-N. The full InChI is InChI=1S/C26H32ClNO7/c1-4-21(28-34-15(2)3)17-7-5-16(6-8-17)11-18-12-19(9-10-20(18)27)26-24(32)22(30)23(31)25(13-29,35-26)14-33-26/h5-10,12,15,22-24,29-32H,4,11,13-14H2,1-3H3/b28-21+/t22-,23-,24+,25-,26-/m0/s1.

What are the key properties of (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]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-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 506.00 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4R,5S)-5-[4-chloro-3-[[4-[(E)-C-ethyl-N-propan-2-yloxycarbonimidoyl]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 90337105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).