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

C29H30ClNO7 — CID 129162826

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

(1S,2S,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 129162826) has the molecular formula C29H30ClNO7 and a molecular weight of 540.01 g/mol. Its IUPAC name is (1S,2S,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

• Compound Name: (1S,2S,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
• PubChem CID: 129162826
• Molecular Formula: C29H30ClNO7
• Molecular Weight: 540.01 g/mol
• Exact Mass: 539.17
• IUPAC Name: (1S,2S,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
• SMILES: CO/N=C(/C)c1ccc(Oc2ccc(Cc3cc([C@]45C[C@@H](O)[C@H](O)[C@](CO)(CO4)O5)ccc3Cl)cc2)cc1
• InChI: InChI=1S/C29H30ClNO7/c1-18(31-35-2)20-5-10-24(11-6-20)37-23-8-3-19(4-9-23)13-21-14-22(7-12-25(21)30)29-15-26(33)27(34)28(16-32,38-29)17-36-29/h3-12,14,26-27,32-34H,13,15-17H2,1-2H3/b31-18-/t26-,27+,28+,29-/m1/s1
• InChIKey: NSUYSFVXAFVQBT-NDCZYLAMSA-N
• XLogP: 4.15
• TPSA: 109.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.01
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
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,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?

The IUPAC name of (1S,2S,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 129162826) is (1S,2S,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

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

The canonical SMILES for (1S,2S,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is CO/N=C(/C)c1ccc(Oc2ccc(Cc3cc([C@]45C[C@@H](O)[C@H](O)[C@](CO)(CO4)O5)ccc3Cl)cc2)cc1.

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

The InChIKey is NSUYSFVXAFVQBT-NDCZYLAMSA-N. The full InChI is InChI=1S/C29H30ClNO7/c1-18(31-35-2)20-5-10-24(11-6-20)37-23-8-3-19(4-9-23)13-21-14-22(7-12-25(21)30)29-15-26(33)27(34)28(16-32,38-29)17-36-29/h3-12,14,26-27,32-34H,13,15-17H2,1-2H3/b31-18-/t26-,27+,28+,29-/m1/s1.

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

(1S,2S,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 540.01 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,5R)-5-[4-chloro-3-[[4-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenoxy]phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 129162826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).