[(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate

C34H34O7 — CID 169212991

About [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate

[(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate (PubChem CID 169212991) has the molecular formula C34H34O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate
• PubChem CID: 169212991
• Molecular Formula: C34H34O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.23
• IUPAC Name: [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate
• SMILES: C/C=C/[C@]1(COCc2ccc3ccccc3c2)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C34H34O7/c1-4-17-34(22-37-20-25-13-15-27-9-5-7-11-29(27)18-25)32(31(39-23(2)35)33(41-34)40-24(3)36)38-21-26-14-16-28-10-6-8-12-30(28)19-26/h4-19,31-33H,20-22H2,1-3H3/b17-4+/t31-,32+,33?,34-/m1/s1
• InChIKey: LLJRITKWJJBFKV-VQTOKIIDSA-N
• XLogP: 6.26
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate?

The IUPAC name of [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate (CID 169212991) is [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate is C/C=C/[C@]1(COCc2ccc3ccccc3c2)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OCc1ccc2ccccc2c1.

What is the InChIKey of [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate?

The InChIKey is LLJRITKWJJBFKV-VQTOKIIDSA-N. The full InChI is InChI=1S/C34H34O7/c1-4-17-34(22-37-20-25-13-15-27-9-5-7-11-29(27)18-25)32(31(39-23(2)35)33(41-34)40-24(3)36)38-21-26-14-16-28-10-6-8-12-30(28)19-26/h4-19,31-33H,20-22H2,1-3H3/b17-4+/t31-,32+,33?,34-/m1/s1.

What are the key properties of [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate?

[(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate has a molecular weight of 554.64 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate is sourced from PubChem (CID 169212991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).