[(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate

C33H54O4 — CID 44667924

About [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate

[(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate (PubChem CID 44667924) has the molecular formula C33H54O4 and a molecular weight of 514.79 g/mol. Its IUPAC name is [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate.

Molecular Properties

• Compound Name: [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate
• PubChem CID: 44667924
• Molecular Formula: C33H54O4
• Molecular Weight: 514.79 g/mol
• Exact Mass: 514.40
• IUPAC Name: [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate
• SMILES: CCCCCC(=O)OC1CC[C@]2(C)C3CC[C@@]4(C)C(CC5OC6(CCC(C)CO6)C(C)C54)C3CC[C@H]2C1
• InChI: InChI=1S/C33H54O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h21-28,30H,6-20H2,1-5H3/t21?,22?,23-,24?,25?,26?,27?,28?,30?,31-,32-,33?/m0/s1
• InChIKey: XVUZJGXQVYKZCA-JYSJXTRFSA-N
• XLogP: 7.93
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.79
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate?

The IUPAC name of [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate (CID 44667924) is [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate.

What is the SMILES notation for [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate?

The canonical SMILES for [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate is CCCCCC(=O)OC1CC[C@]2(C)C3CC[C@@]4(C)C(CC5OC6(CCC(C)CO6)C(C)C54)C3CC[C@H]2C1.

What is the InChIKey of [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate?

The InChIKey is XVUZJGXQVYKZCA-JYSJXTRFSA-N. The full InChI is InChI=1S/C33H54O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h21-28,30H,6-20H2,1-5H3/t21?,22?,23-,24?,25?,26?,27?,28?,30?,31-,32-,33?/m0/s1.

What are the key properties of [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate?

[(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate has a molecular weight of 514.79 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate is sourced from PubChem (CID 44667924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).