4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one

C27H30O5 — CID 163100342

About 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one

4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one (PubChem CID 163100342) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one.

Molecular Properties

• Compound Name: 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one
• PubChem CID: 163100342
• Molecular Formula: C27H30O5
• Molecular Weight: 434.53 g/mol
• Exact Mass: 434.21
• IUPAC Name: 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one
• SMILES: C[C@H]1CCO[C@@H](CC(=O)CCc2ccc(O)c(OCc3ccc4cc(O)ccc4c3)c2)C1
• InChI: InChI=1S/C27H30O5/c1-18-10-11-31-25(12-18)16-24(29)7-3-19-4-9-26(30)27(14-19)32-17-20-2-5-22-15-23(28)8-6-21(22)13-20/h2,4-6,8-9,13-15,18,25,28,30H,3,7,10-12,16-17H2,1H3/t18-,25+/m0/s1
• InChIKey: YDFRWBMJHZQBIQ-AVRWGWEMSA-N
• XLogP: 5.54
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one?

The IUPAC name of 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one (CID 163100342) is 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one.

What is the SMILES notation for 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one?

The canonical SMILES for 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one is C[C@H]1CCO[C@@H](CC(=O)CCc2ccc(O)c(OCc3ccc4cc(O)ccc4c3)c2)C1.

What is the InChIKey of 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one?

The InChIKey is YDFRWBMJHZQBIQ-AVRWGWEMSA-N. The full InChI is InChI=1S/C27H30O5/c1-18-10-11-31-25(12-18)16-24(29)7-3-19-4-9-26(30)27(14-19)32-17-20-2-5-22-15-23(28)8-6-21(22)13-20/h2,4-6,8-9,13-15,18,25,28,30H,3,7,10-12,16-17H2,1H3/t18-,25+/m0/s1.

What are the key properties of 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one?

4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one has a molecular weight of 434.53 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-hydroxy-3-[(6-hydroxynaphthalen-2-yl)methoxy]phenyl]-1-[(2R,4S)-4-methyloxan-2-yl]butan-2-one is sourced from PubChem (CID 163100342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).