(2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C30H51NO9 — CID 44594623

About (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

(2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 44594623) has the molecular formula C30H51NO9 and a molecular weight of 569.74 g/mol. Its IUPAC name is (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
• PubChem CID: 44594623
• Molecular Formula: C30H51NO9
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.36
• IUPAC Name: (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
• SMILES: C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3CC(C)(C)[C@@H](C[C@H](O)/C=C/CCCCCCO)O[C@@H]32)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C30H51NO9/c1-19-16-30(36-6,40-21(3)20(19)2)26(34)27(35)31-28-25-23(37-18-38-28)17-29(4,5)24(39-25)15-22(33)13-11-9-7-8-10-12-14-32/h11,13,20-26,28,32-34H,1,7-10,12,14-18H2,2-6H3,(H,31,35)/b13-11+/t20-,21-,22-,23-,24-,25+,26-,28+,30-/m1/s1
• InChIKey: NPFUXAFHHXXFPH-QJLGFNFCSA-N
• XLogP: 2.94
• TPSA: 135.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The IUPAC name of (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 44594623) is (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

What is the SMILES notation for (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The canonical SMILES for (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3CC(C)(C)[C@@H](C[C@H](O)/C=C/CCCCCCO)O[C@@H]32)O[C@H](C)[C@@H]1C.

What is the InChIKey of (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The InChIKey is NPFUXAFHHXXFPH-QJLGFNFCSA-N. The full InChI is InChI=1S/C30H51NO9/c1-19-16-30(36-6,40-21(3)20(19)2)26(34)27(35)31-28-25-23(37-18-38-28)17-29(4,5)24(39-25)15-22(33)13-11-9-7-8-10-12-14-32/h11,13,20-26,28,32-34H,1,7-10,12,14-18H2,2-6H3,(H,31,35)/b13-11+/t20-,21-,22-,23-,24-,25+,26-,28+,30-/m1/s1.

What are the key properties of (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

(2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 569.74 g/mol, XLogP of 2.94, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 44594623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).