octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate

C29H40ClN2O9P — CID 58436925

About octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate

octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate (PubChem CID 58436925) has the molecular formula C29H40ClN2O9P and a molecular weight of 627.07 g/mol. Its IUPAC name is octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate
• PubChem CID: 58436925
• Molecular Formula: C29H40ClN2O9P
• Molecular Weight: 627.07 g/mol
• Exact Mass: 626.22
• IUPAC Name: octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate
• SMILES: CCCCCCCCOC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2(CC2)[C@@H]1O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C29H40ClN2O9P/c1-3-4-5-6-7-8-17-38-26(35)20(2)19-42(37,41-22-11-9-21(30)10-12-22)39-18-23-25(34)29(14-15-29)27(40-23)32-16-13-24(33)31-28(32)36/h9-13,16,20,23,25,27,34H,3-8,14-15,17-19H2,1-2H3,(H,31,33,36)/t20-,23-,25-,27-,42?/m1/s1
• InChIKey: OVAAZTBBLDNZKO-XFCAOIMLSA-N
• XLogP: 5.06
• TPSA: 146.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.07
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate?

The IUPAC name of octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate (CID 58436925) is octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate.

What is the SMILES notation for octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate?

The canonical SMILES for octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate is CCCCCCCCOC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2(CC2)[C@@H]1O)Oc1ccc(Cl)cc1.

What is the InChIKey of octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate?

The InChIKey is OVAAZTBBLDNZKO-XFCAOIMLSA-N. The full InChI is InChI=1S/C29H40ClN2O9P/c1-3-4-5-6-7-8-17-38-26(35)20(2)19-42(37,41-22-11-9-21(30)10-12-22)39-18-23-25(34)29(14-15-29)27(40-23)32-16-13-24(33)31-28(32)36/h9-13,16,20,23,25,27,34H,3-8,14-15,17-19H2,1-2H3,(H,31,33,36)/t20-,23-,25-,27-,42?/m1/s1.

What are the key properties of octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate?

octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate has a molecular weight of 627.07 g/mol, XLogP of 5.06, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for octyl (2S)-3-[(4-chlorophenoxy)-[[(4R,6R,7S)-4-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-5-oxaspiro[2.4]heptan-6-yl]methoxy]phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 58436925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).