(5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C32H37NO3 — CID 170706311

About (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 170706311) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 170706311
• Molecular Formula: C32H37NO3
• Molecular Weight: 483.65 g/mol
• Exact Mass: 483.28
• IUPAC Name: (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4CC[C@H]3c3cccc4c3CC4)cc2)CC1
• InChI: InChI=1S/C32H37NO3/c1-35-32(36-2)23-16-18-33(19-17-23)25-10-6-22(7-11-25)31-28-15-12-26(34)20-24(28)9-14-30(31)29-5-3-4-21-8-13-27(21)29/h3-7,10-12,15,20,23,30-32,34H,8-9,13-14,16-19H2,1-2H3/t30-,31-/m0/s1
• InChIKey: YEJMZUUXBNVANF-CONSDPRKSA-N
• XLogP: 6.19
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.65
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 170706311) is (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4CC[C@H]3c3cccc4c3CC4)cc2)CC1.

What is the InChIKey of (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is YEJMZUUXBNVANF-CONSDPRKSA-N. The full InChI is InChI=1S/C32H37NO3/c1-35-32(36-2)23-16-18-33(19-17-23)25-10-6-22(7-11-25)31-28-15-12-26(34)20-24(28)9-14-30(31)29-5-3-4-21-8-13-27(21)29/h3-7,10-12,15,20,23,30-32,34H,8-9,13-14,16-19H2,1-2H3/t30-,31-/m0/s1.

What are the key properties of (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

(5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 483.65 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R)-6-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 170706311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).