[(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate

C31H48O5 — CID 44667315

About [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate

[(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate (PubChem CID 44667315) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate.

Molecular Properties

• Compound Name: [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
• PubChem CID: 44667315
• Molecular Formula: C31H48O5
• Molecular Weight: 500.72 g/mol
• Exact Mass: 500.35
• IUPAC Name: [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
• SMILES: CCCC(=O)OC1CC[C@]2(C)C3CC(=O)[C@@]4(C)C(CC5O[C@]6(CCC(C)CO6)C(C)C54)C3CC[C@H]2C1
• InChI: InChI=1S/C31H48O5/c1-6-7-27(33)35-21-11-12-29(4)20(14-21)8-9-22-23(29)16-26(32)30(5)24(22)15-25-28(30)19(3)31(36-25)13-10-18(2)17-34-31/h18-25,28H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23?,24?,25?,28?,29-,30+,31+/m0/s1
• InChIKey: BCXMLUBCPDRBNJ-HCMNXVCZSA-N
• XLogP: 6.32
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.72
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate?

The IUPAC name of [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate (CID 44667315) is [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate.

What is the SMILES notation for [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate?

The canonical SMILES for [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate is CCCC(=O)OC1CC[C@]2(C)C3CC(=O)[C@@]4(C)C(CC5O[C@]6(CCC(C)CO6)C(C)C54)C3CC[C@H]2C1.

What is the InChIKey of [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate?

The InChIKey is BCXMLUBCPDRBNJ-HCMNXVCZSA-N. The full InChI is InChI=1S/C31H48O5/c1-6-7-27(33)35-21-11-12-29(4)20(14-21)8-9-22-23(29)16-26(32)30(5)24(22)15-25-28(30)19(3)31(36-25)13-10-18(2)17-34-31/h18-25,28H,6-17H2,1-5H3/t18?,19?,20-,21?,22?,23?,24?,25?,28?,29-,30+,31+/m0/s1.

What are the key properties of [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate?

[(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate has a molecular weight of 500.72 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate is sourced from PubChem (CID 44667315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).