(2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine

C32H44O6 — CID 24814944

About (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine

(2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine (PubChem CID 24814944) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine.

Molecular Properties

• Compound Name: (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine
• PubChem CID: 24814944
• Molecular Formula: C32H44O6
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.31
• IUPAC Name: (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine
• SMILES: COCOC[C@@H](C)/C=C/[C@H]1O[C@@H](COCc2ccccc2)C/C(C)=C\CC[C@H]1OCc1ccc(OC)cc1
• InChI: InChI=1S/C32H44O6/c1-25-9-8-12-31(37-22-28-14-16-29(34-4)17-15-28)32(18-13-26(2)20-36-24-33-3)38-30(19-25)23-35-21-27-10-6-5-7-11-27/h5-7,9-11,13-18,26,30-32H,8,12,19-24H2,1-4H3/b18-13+,25-9-/t26-,30+,31+,32+/m0/s1
• InChIKey: OSFPZTMXSDFKNV-RPPYZFKPSA-N
• XLogP: 6.49
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	6.49
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine?

The IUPAC name of (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine (CID 24814944) is (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine.

What is the SMILES notation for (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine?

The canonical SMILES for (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine is COCOC[C@@H](C)/C=C/[C@H]1O[C@@H](COCc2ccccc2)C/C(C)=C\CC[C@H]1OCc1ccc(OC)cc1.

What is the InChIKey of (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine?

The InChIKey is OSFPZTMXSDFKNV-RPPYZFKPSA-N. The full InChI is InChI=1S/C32H44O6/c1-25-9-8-12-31(37-22-28-14-16-29(34-4)17-15-28)32(18-13-26(2)20-36-24-33-3)38-30(19-25)23-35-21-27-10-6-5-7-11-27/h5-7,9-11,13-18,26,30-32H,8,12,19-24H2,1-4H3/b18-13+,25-9-/t26-,30+,31+,32+/m0/s1.

What are the key properties of (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine?

(2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine has a molecular weight of 524.70 g/mol, XLogP of 6.49, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,6Z,9R)-2-[(E,3S)-4-(methoxymethoxy)-3-methylbut-1-enyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-9-(phenylmethoxymethyl)-2,3,4,5,8,9-hexahydrooxonine is sourced from PubChem (CID 24814944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).