(5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C31H43NO4 — CID 170707056

About (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 170707056) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 170707056
• Molecular Formula: C31H43NO4
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.32
• IUPAC Name: (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COc1cc(N2CCC(C(OC)OC)CC2)ccc1[C@H]1c2ccc(O)cc2CC[C@H]1C1CCCCC1
• InChI: InChI=1S/C31H43NO4/c1-34-29-20-24(32-17-15-22(16-18-32)31(35-2)36-3)10-13-28(29)30-26(21-7-5-4-6-8-21)12-9-23-19-25(33)11-14-27(23)30/h10-11,13-14,19-22,26,30-31,33H,4-9,12,15-18H2,1-3H3/t26-,30+/m0/s1
• InChIKey: UOOVFNLSKAVRSE-FREGXXQWSA-N
• XLogP: 6.51
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 170707056) is (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1cc(N2CCC(C(OC)OC)CC2)ccc1[C@H]1c2ccc(O)cc2CC[C@H]1C1CCCCC1.

What is the InChIKey of (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is UOOVFNLSKAVRSE-FREGXXQWSA-N. The full InChI is InChI=1S/C31H43NO4/c1-34-29-20-24(32-17-15-22(16-18-32)31(35-2)36-3)10-13-28(29)30-26(21-7-5-4-6-8-21)12-9-23-19-25(33)11-14-27(23)30/h10-11,13-14,19-22,26,30-31,33H,4-9,12,15-18H2,1-3H3/t26-,30+/m0/s1.

What are the key properties of (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

(5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 493.69 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 170707056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).