(5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one

C31H36O7 — CID 162840697

About (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one

(5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one (PubChem CID 162840697) has the molecular formula C31H36O7 and a molecular weight of 520.62 g/mol. Its IUPAC name is (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one.

Molecular Properties

• Compound Name: (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one
• PubChem CID: 162840697
• Molecular Formula: C31H36O7
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.25
• IUPAC Name: (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one
• SMILES: COc1cc(CCC(=O)C[C@H](O)C[C@@H]2c3cc(O)c(O)c(OC)c3CC[C@H]2Cc2ccccc2)ccc1O
• InChI: InChI=1S/C31H36O7/c1-37-29-15-20(9-13-27(29)34)8-11-22(32)16-23(33)17-25-21(14-19-6-4-3-5-7-19)10-12-24-26(25)18-28(35)30(36)31(24)38-2/h3-7,9,13,15,18,21,23,25,33-36H,8,10-12,14,16-17H2,1-2H3/t21-,23-,25-/m0/s1
• InChIKey: UMDXXUQSRFLUDK-RSEQLOHWSA-N
• XLogP: 5.05
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one?

The IUPAC name of (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one (CID 162840697) is (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one.

What is the SMILES notation for (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one?

The canonical SMILES for (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one is COc1cc(CCC(=O)C[C@H](O)C[C@@H]2c3cc(O)c(O)c(OC)c3CC[C@H]2Cc2ccccc2)ccc1O.

What is the InChIKey of (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one?

The InChIKey is UMDXXUQSRFLUDK-RSEQLOHWSA-N. The full InChI is InChI=1S/C31H36O7/c1-37-29-15-20(9-13-27(29)34)8-11-22(32)16-23(33)17-25-21(14-19-6-4-3-5-7-19)10-12-24-26(25)18-28(35)30(36)31(24)38-2/h3-7,9,13,15,18,21,23,25,33-36H,8,10-12,14,16-17H2,1-2H3/t21-,23-,25-/m0/s1.

What are the key properties of (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one?

(5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one has a molecular weight of 520.62 g/mol, XLogP of 5.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-[(1S,2S)-2-benzyl-6,7-dihydroxy-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexan-3-one is sourced from PubChem (CID 162840697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).