[(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C37H54O12 — CID 10676129

About [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 10676129) has the molecular formula C37H54O12 and a molecular weight of 690.83 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• PubChem CID: 10676129
• Molecular Formula: C37H54O12
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.36
• IUPAC Name: [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• SMILES: C=CCCC[C@H](CCCCC)O[C@@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C37H54O12/c1-8-10-13-19-26(20-14-11-9-2)44-35-33(31-28(22(3)41-35)48-37(6,7)49-31)47-36-32(43-24(5)39)30(42-23(4)38)29-27(45-36)21-40-34(46-29)25-17-15-12-16-18-25/h8,12,15-18,22,26-36H,1,9-11,13-14,19-21H2,2-7H3/t22-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36+/m1/s1
• InChIKey: GFKVCOOPYDKFTM-VFMUMDAMSA-N
• XLogP: 5.66
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 10676129) is [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is C=CCCC[C@H](CCCCC)O[C@@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The InChIKey is GFKVCOOPYDKFTM-VFMUMDAMSA-N. The full InChI is InChI=1S/C37H54O12/c1-8-10-13-19-26(20-14-11-9-2)44-35-33(31-28(22(3)41-35)48-37(6,7)49-31)47-36-32(43-24(5)39)30(42-23(4)38)29-27(45-36)21-40-34(46-29)25-17-15-12-16-18-25/h8,12,15-18,22,26-36H,1,9-11,13-14,19-21H2,2-7H3/t22-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36+/m1/s1.

What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

[(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 690.83 g/mol, XLogP of 5.66, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6S,7R,8S,8aR)-6-[[(3aS,4R,6R,7R,7aS)-2,2,4-trimethyl-6-[(6S)-undec-1-en-6-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 10676129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).