(2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran

C30H40O4 — CID 53255080

About (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran

(2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran (PubChem CID 53255080) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran.

Molecular Properties

• Compound Name: (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
• PubChem CID: 53255080
• Molecular Formula: C30H40O4
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.29
• IUPAC Name: (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@@H]1C=C[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
• InChI: InChI=1S/C30H40O4/c1-22(2)26-15-14-23(3)18-28(26)33-30-17-16-27(32-20-25-12-8-5-9-13-25)29(34-30)21-31-19-24-10-6-4-7-11-24/h4-13,16-17,22-23,26-30H,14-15,18-21H2,1-3H3/t23-,26+,27+,28-,29+,30-/m0/s1
• InChIKey: JEKOMMNKAUATCB-NLFRDLPRSA-N
• XLogP: 6.55
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran?

The IUPAC name of (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran (CID 53255080) is (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran.

What is the SMILES notation for (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran?

The canonical SMILES for (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran is CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@@H]1C=C[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.

What is the InChIKey of (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran?

The InChIKey is JEKOMMNKAUATCB-NLFRDLPRSA-N. The full InChI is InChI=1S/C30H40O4/c1-22(2)26-15-14-23(3)18-28(26)33-30-17-16-27(32-20-25-12-8-5-9-13-25)29(34-30)21-31-19-24-10-6-4-7-11-24/h4-13,16-17,22-23,26-30H,14-15,18-21H2,1-3H3/t23-,26+,27+,28-,29+,30-/m0/s1.

What are the key properties of (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran?

(2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran has a molecular weight of 464.65 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran is sourced from PubChem (CID 53255080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).