[2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate

C57H78O10 — CID 162224414

About [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate

[2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate (PubChem CID 162224414) has the molecular formula C57H78O10 and a molecular weight of 923.24 g/mol. Its IUPAC name is [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate
• PubChem CID: 162224414
• Molecular Formula: C57H78O10
• Molecular Weight: 923.24 g/mol
• Exact Mass: 922.56
• IUPAC Name: [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate
• SMILES: CC1OC(OC2[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)OC3COC(c4ccccc4)O[C@]3(C)[C@@H]2C)C(OC(=O)c2ccccc2)C(C)C1C
• InChI: InChI=1S/C57H78O10/c1-32-22-27-57(60-30-32)35(4)47-45(66-57)29-44-42-21-20-40-28-41(23-25-54(40,7)43(42)24-26-55(44,47)8)62-53-49(36(5)56(9)46(63-53)31-59-51(67-56)39-18-14-11-15-19-39)65-52-48(34(3)33(2)37(6)61-52)64-50(58)38-16-12-10-13-17-38/h10-20,32-37,41-49,51-53H,21-31H2,1-9H3/t32-,33?,34?,35+,36-,37?,41+,42-,43+,44+,45+,46?,47+,48?,49?,51?,52?,53-,54+,55+,56-,57-/m1/s1
• InChIKey: YTEXHFHTQMKHNH-GOKVLEPYSA-N
• XLogP: 11.23
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.24
LogP ≤ 5	11.23
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 [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate?

The IUPAC name of [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate (CID 162224414) is [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate.

What is the SMILES notation for [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate?

The canonical SMILES for [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate is CC1OC(OC2[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)OC3COC(c4ccccc4)O[C@]3(C)[C@@H]2C)C(OC(=O)c2ccccc2)C(C)C1C.

What is the InChIKey of [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate?

The InChIKey is YTEXHFHTQMKHNH-GOKVLEPYSA-N. The full InChI is InChI=1S/C57H78O10/c1-32-22-27-57(60-30-32)35(4)47-45(66-57)29-44-42-21-20-40-28-41(23-25-54(40,7)43(42)24-26-55(44,47)8)62-53-49(36(5)56(9)46(63-53)31-59-51(67-56)39-18-14-11-15-19-39)65-52-48(34(3)33(2)37(6)61-52)64-50(58)38-16-12-10-13-17-38/h10-20,32-37,41-49,51-53H,21-31H2,1-9H3/t32-,33?,34?,35+,36-,37?,41+,42-,43+,44+,45+,46?,47+,48?,49?,51?,52?,53-,54+,55+,56-,57-/m1/s1.

What are the key properties of [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate?

[2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate has a molecular weight of 923.24 g/mol, XLogP of 11.23, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6R,8R,8aR)-8,8a-dimethyl-2-phenyl-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-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5,6-trimethyloxan-3-yl] benzoate is sourced from PubChem (CID 162224414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).