(E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one

C32H42O6 — CID 118281040

About (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one

(E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one (PubChem CID 118281040) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one.

Molecular Properties

• Compound Name: (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one
• PubChem CID: 118281040
• Molecular Formula: C32H42O6
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.30
• IUPAC Name: (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one
• SMILES: COc1ccc(CO[C@H](C[C@@H]2CCC=C(C(C)(C)/C=C/C(C)=O)O2)[C@@H](C)OCOCc2ccccc2)cc1
• InChI: InChI=1S/C32H42O6/c1-24(33)18-19-32(3,4)31-13-9-12-29(38-31)20-30(36-22-27-14-16-28(34-5)17-15-27)25(2)37-23-35-21-26-10-7-6-8-11-26/h6-8,10-11,13-19,25,29-30H,9,12,20-23H2,1-5H3/b19-18+/t25-,29+,30-/m1/s1
• InChIKey: MJQPNOIDOIKWIG-PJBLFSKFSA-N
• XLogP: 6.78
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one?

The IUPAC name of (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one (CID 118281040) is (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one.

What is the SMILES notation for (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one?

The canonical SMILES for (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one is COc1ccc(CO[C@H](C[C@@H]2CCC=C(C(C)(C)/C=C/C(C)=O)O2)[C@@H](C)OCOCc2ccccc2)cc1.

What is the InChIKey of (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one?

The InChIKey is MJQPNOIDOIKWIG-PJBLFSKFSA-N. The full InChI is InChI=1S/C32H42O6/c1-24(33)18-19-32(3,4)31-13-9-12-29(38-31)20-30(36-22-27-14-16-28(34-5)17-15-27)25(2)37-23-35-21-26-10-7-6-8-11-26/h6-8,10-11,13-19,25,29-30H,9,12,20-23H2,1-5H3/b19-18+/t25-,29+,30-/m1/s1.

What are the key properties of (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one?

(E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one has a molecular weight of 522.68 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one is sourced from PubChem (CID 118281040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).