(3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal

C31H44O6S2 — CID 46702201

About (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal

(3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal (PubChem CID 46702201) has the molecular formula C31H44O6S2 and a molecular weight of 576.82 g/mol. Its IUPAC name is (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal.

Molecular Properties

• Compound Name: (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal
• PubChem CID: 46702201
• Molecular Formula: C31H44O6S2
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.26
• IUPAC Name: (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal
• SMILES: CCOCO[C@@H](CCOCc1ccc(OC)cc1)[C@H](CC1([C@@H](C)CC=O)SCCCS1)OCc1ccccc1
• InChI: InChI=1S/C31H44O6S2/c1-4-34-24-37-29(16-18-35-22-27-11-13-28(33-3)14-12-27)30(36-23-26-9-6-5-7-10-26)21-31(25(2)15-17-32)38-19-8-20-39-31/h5-7,9-14,17,25,29-30H,4,8,15-16,18-24H2,1-3H3/t25-,29-,30-/m0/s1
• InChIKey: DAWCFNXXOHSNLB-ARVREXMNSA-N
• XLogP: 6.75
• TPSA: 63.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal?

The IUPAC name of (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal (CID 46702201) is (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal.

What is the SMILES notation for (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal?

The canonical SMILES for (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal is CCOCO[C@@H](CCOCc1ccc(OC)cc1)[C@H](CC1([C@@H](C)CC=O)SCCCS1)OCc1ccccc1.

What is the InChIKey of (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal?

The InChIKey is DAWCFNXXOHSNLB-ARVREXMNSA-N. The full InChI is InChI=1S/C31H44O6S2/c1-4-34-24-37-29(16-18-35-22-27-11-13-28(33-3)14-12-27)30(36-23-26-9-6-5-7-10-26)21-31(25(2)15-17-32)38-19-8-20-39-31/h5-7,9-14,17,25,29-30H,4,8,15-16,18-24H2,1-3H3/t25-,29-,30-/m0/s1.

What are the key properties of (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal?

(3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal has a molecular weight of 576.82 g/mol, XLogP of 6.75, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal is sourced from PubChem (CID 46702201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).