N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

About N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 59090842) has the molecular formula C36H61NO7S and a molecular weight of 651.95 g/mol. Its IUPAC name is N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound Name	N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID	59090842
Molecular Formula	C36H61NO7S
Molecular Weight	651.95 g/mol
Exact Mass	651.42
IUPAC Name	N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILES	CCCCCCCCCCCCCCCCOC[C@H](CCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O)C1NC(C)=O)OC
InChI	InChI=1S/C36H61NO7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-41-26-30(40-3)23-25-45-36-32(37-28(2)38)33(39)34-31(43-36)27-42-35(44-34)29-21-18-17-19-22-29/h17-19,21-22,30-36,39H,4-16,20,23-27H2,1-3H3,(H,37,38)/t30-,31?,32?,33+,34-,35?,36-/m0/s1
InChIKey	RSQFNEKAIRLZGG-YRAKUWLCSA-N
XLogP	7.33
TPSA	95.48 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	24
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.95
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The IUPAC name of N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 59090842) is N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

What is the SMILES notation for N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The canonical SMILES for N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CCCCCCCCCCCCCCCCOC[C@H](CCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O)C1NC(C)=O)OC.

What is the InChIKey of N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The InChIKey is RSQFNEKAIRLZGG-YRAKUWLCSA-N. The full InChI is InChI=1S/C36H61NO7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-41-26-30(40-3)23-25-45-36-32(37-28(2)38)33(39)34-31(43-36)27-42-35(44-34)29-21-18-17-19-22-29/h17-19,21-22,30-36,39H,4-16,20,23-27H2,1-3H3,(H,37,38)/t30-,31?,32?,33+,34-,35?,36-/m0/s1.

What are the key properties of N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 651.95 g/mol, XLogP of 7.33, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 59090842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).