[(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate

C51H74O10 — CID 118014796

About [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate

[(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate (PubChem CID 118014796) has the molecular formula C51H74O10 and a molecular weight of 847.14 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate
• PubChem CID: 118014796
• Molecular Formula: C51H74O10
• Molecular Weight: 847.14 g/mol
• Exact Mass: 846.53
• IUPAC Name: [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate
• SMILES: CC1OCC2O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)C(O[C@@H]3OC(C)[C@H](C)[C@H](C)C3OC(=O)c3ccccc3)[C@@H](C)[C@@H]2O1
• InChI: InChI=1S/C51H74O10/c1-27-17-22-51(54-25-27)31(5)42-40(61-51)24-39-37-16-15-35-23-36(18-20-49(35,8)38(37)19-21-50(39,42)9)57-48-45(30(4)43-41(58-48)26-53-33(7)56-43)60-47-44(29(3)28(2)32(6)55-47)59-46(52)34-13-11-10-12-14-34/h10-15,27-33,36-45,47-48H,16-26H2,1-9H3/t27-,28-,29+,30+,31+,32?,33?,36+,37-,38+,39+,40+,41?,42+,43+,44?,45?,47+,48-,49+,50+,51-/m1/s1
• InChIKey: XGABYBZZEGPZJJ-FUFACOBASA-N
• XLogP: 9.49
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.14
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate?

The IUPAC name of [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate (CID 118014796) is [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate is CC1OCC2O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)C(O[C@@H]3OC(C)[C@H](C)[C@H](C)C3OC(=O)c3ccccc3)[C@@H](C)[C@@H]2O1.

What is the InChIKey of [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate?

The InChIKey is XGABYBZZEGPZJJ-FUFACOBASA-N. The full InChI is InChI=1S/C51H74O10/c1-27-17-22-51(54-25-27)31(5)42-40(61-51)24-39-37-16-15-35-23-36(18-20-49(35,8)38(37)19-21-50(39,42)9)57-48-45(30(4)43-41(58-48)26-53-33(7)56-43)60-47-44(29(3)28(2)32(6)55-47)59-46(52)34-13-11-10-12-14-34/h10-15,27-33,36-45,47-48H,16-26H2,1-9H3/t27-,28-,29+,30+,31+,32?,33?,36+,37-,38+,39+,40+,41?,42+,43+,44?,45?,47+,48-,49+,50+,51-/m1/s1.

What are the key properties of [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate?

[(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate has a molecular weight of 847.14 g/mol, XLogP of 9.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-2-[[(6R,8S,8aS)-2,8-dimethyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate is sourced from PubChem (CID 118014796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).