(3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one

C27H43N3O6 — CID 142658407

About (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one (PubChem CID 142658407) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

• Compound Name: (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
• PubChem CID: 142658407
• Molecular Formula: C27H43N3O6
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.32
• IUPAC Name: (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N=[N+]=[N-])[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OCCCO
• InChI: InChI=1S/C27H43N3O6/c1-18(2)21(16-23(29-30-28)25-17-22(19(3)4)27(32)36-25)14-20-8-9-24(34-12-6-10-31)26(15-20)35-13-7-11-33-5/h8-9,15,18-19,21-23,25,31H,6-7,10-14,16-17H2,1-5H3/t21-,22-,23-,25-/m0/s1
• InChIKey: KIDLEGKYTFCFSD-LCXINAFSSA-N
• XLogP: 5.33
• TPSA: 122.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?

The IUPAC name of (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one (CID 142658407) is (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one.

What is the SMILES notation for (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?

The canonical SMILES for (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(C[C@@H](C[C@H](N=[N+]=[N-])[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OCCCO.

What is the InChIKey of (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?

The InChIKey is KIDLEGKYTFCFSD-LCXINAFSSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-18(2)21(16-23(29-30-28)25-17-22(19(3)4)27(32)36-25)14-20-8-9-24(34-12-6-10-31)26(15-20)35-13-7-11-33-5/h8-9,15,18-19,21-23,25,31H,6-7,10-14,16-17H2,1-5H3/t21-,22-,23-,25-/m0/s1.

What are the key properties of (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one?

(3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one has a molecular weight of 505.66 g/mol, XLogP of 5.33, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 142658407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).