(3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one

C26H44O5 — CID 143289312

About (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one

(3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one (PubChem CID 143289312) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one.

Molecular Properties

• Compound Name: (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one
• PubChem CID: 143289312
• Molecular Formula: C26H44O5
• Molecular Weight: 436.63 g/mol
• Exact Mass: 436.32
• IUPAC Name: (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one
• SMILES: COCCCOc1cc(CC(CC[C@@H](O)C[C@H](C(C)=O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C26H44O5/c1-18(2)22(10-11-23(28)17-24(19(3)4)20(5)27)15-21-9-12-25(30-7)26(16-21)31-14-8-13-29-6/h9,12,16,18-19,22-24,28H,8,10-11,13-15,17H2,1-7H3/t22?,23-,24+/m1/s1
• InChIKey: MPWMEXSBXDPSKR-XQFMJXHWSA-N
• XLogP: 5.32
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one?

The IUPAC name of (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one (CID 143289312) is (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one.

What is the SMILES notation for (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one?

The canonical SMILES for (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one is COCCCOc1cc(CC(CC[C@@H](O)C[C@H](C(C)=O)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one?

The InChIKey is MPWMEXSBXDPSKR-XQFMJXHWSA-N. The full InChI is InChI=1S/C26H44O5/c1-18(2)22(10-11-23(28)17-24(19(3)4)20(5)27)15-21-9-12-25(30-7)26(16-21)31-14-8-13-29-6/h9,12,16,18-19,22-24,28H,8,10-11,13-15,17H2,1-7H3/t22?,23-,24+/m1/s1.

What are the key properties of (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one?

(3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one has a molecular weight of 436.63 g/mol, XLogP of 5.32, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one is sourced from PubChem (CID 143289312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).