(5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

C31H34O4 — CID 134582883

About (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 134582883) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 134582883
• Molecular Formula: C31H34O4
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.25
• IUPAC Name: (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCCC2CC3(C2)OCCO3)cc1
• InChI: InChI=1S/C31H34O4/c32-26-11-15-29-25(19-26)10-14-28(23-6-2-1-3-7-23)30(29)24-8-12-27(13-9-24)33-16-4-5-22-20-31(21-22)34-17-18-35-31/h1-3,6-9,11-13,15,19,22,28,30,32H,4-5,10,14,16-18,20-21H2/t28-,30+/m1/s1
• InChIKey: UBUWENKEGOLJKX-DGPALRBDSA-N
• XLogP: 6.57
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 134582883) is (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCCC2CC3(C2)OCCO3)cc1.

What is the InChIKey of (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is UBUWENKEGOLJKX-DGPALRBDSA-N. The full InChI is InChI=1S/C31H34O4/c32-26-11-15-29-25(19-26)10-14-28(23-6-2-1-3-7-23)30(29)24-8-12-27(13-9-24)33-16-4-5-22-20-31(21-22)34-17-18-35-31/h1-3,6-9,11-13,15,19,22,28,30,32H,4-5,10,14,16-18,20-21H2/t28-,30+/m1/s1.

What are the key properties of (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

(5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 470.61 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 134582883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).