[(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

C30H37NO14 — CID 11445067

About [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

[(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (PubChem CID 11445067) has the molecular formula C30H37NO14 and a molecular weight of 635.62 g/mol. Its IUPAC name is [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
• PubChem CID: 11445067
• Molecular Formula: C30H37NO14
• Molecular Weight: 635.62 g/mol
• Exact Mass: 635.22
• IUPAC Name: [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
• SMILES: C=CCO[C@@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(=O)N(C(C)=O)[C@@H]12
• InChI: InChI=1S/C30H37NO14/c1-6-12-37-26-25(23-20(42-29(26)36-5)14-39-27(43-23)18-10-8-7-9-11-18)44-28-21-24(45-30(35)31(21)15(2)32)22(40-17(4)34)19(41-28)13-38-16(3)33/h6-11,19-29H,1,12-14H2,2-5H3/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+/m1/s1
• InChIKey: IPCVVCCOACMMJR-MDSRLHPISA-N
• XLogP: 1.38
• TPSA: 163.82 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?

The IUPAC name of [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (CID 11445067) is [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.

What is the SMILES notation for [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?

The canonical SMILES for [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is C=CCO[C@@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(=O)N(C(C)=O)[C@@H]12.

What is the InChIKey of [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?

The InChIKey is IPCVVCCOACMMJR-MDSRLHPISA-N. The full InChI is InChI=1S/C30H37NO14/c1-6-12-37-26-25(23-20(42-29(26)36-5)14-39-27(43-23)18-10-8-7-9-11-18)44-28-21-24(45-30(35)31(21)15(2)32)22(40-17(4)34)19(41-28)13-38-16(3)33/h6-11,19-29H,1,12-14H2,2-5H3/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+/m1/s1.

What are the key properties of [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?

[(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate has a molecular weight of 635.62 g/mol, XLogP of 1.38, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is sourced from PubChem (CID 11445067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).