(3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid

C59H86O15 — CID 10819877

About (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid

(3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid (PubChem CID 10819877) has the molecular formula C59H86O15 and a molecular weight of 1035.32 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid
• PubChem CID: 10819877
• Molecular Formula: C59H86O15
• Molecular Weight: 1035.32 g/mol
• Exact Mass: 1034.60
• IUPAC Name: (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid
• SMILES: CCCCCCC[C@H](CC(=O)O)OC(=O)C[C@@H](CCCCCCC)O[C@@H]1O[C@@H](C)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@H]1O[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C59H86O15/c1-9-11-13-15-26-34-46(36-48(60)61)70-49(62)37-47(35-27-16-14-12-10-2)71-57-55(53-51(42(4)69-57)73-58(5,63-7)59(6,64-8)74-53)72-56-54(67-40-45-32-24-19-25-33-45)52(66-39-44-30-22-18-23-31-44)50(41(3)68-56)65-38-43-28-20-17-21-29-43/h17-25,28-33,41-42,46-47,50-57H,9-16,26-27,34-40H2,1-8H3,(H,60,61)/t41-,42-,46+,47+,50-,51-,52+,53+,54+,55+,56-,57-,58+,59+/m0/s1
• InChIKey: MOQLOPSQWPDTLF-LJNQKWPQSA-N
• XLogP: 11.01
• TPSA: 165.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.32
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid?

The IUPAC name of (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid (CID 10819877) is (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid.

What is the SMILES notation for (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid?

The canonical SMILES for (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid is CCCCCCC[C@H](CC(=O)O)OC(=O)C[C@@H](CCCCCCC)O[C@@H]1O[C@@H](C)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@H]1O[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid?

The InChIKey is MOQLOPSQWPDTLF-LJNQKWPQSA-N. The full InChI is InChI=1S/C59H86O15/c1-9-11-13-15-26-34-46(36-48(60)61)70-49(62)37-47(35-27-16-14-12-10-2)71-57-55(53-51(42(4)69-57)73-58(5,63-7)59(6,64-8)74-53)72-56-54(67-40-45-32-24-19-25-33-45)52(66-39-44-30-22-18-23-31-44)50(41(3)68-56)65-38-43-28-20-17-21-29-43/h17-25,28-33,41-42,46-47,50-57H,9-16,26-27,34-40H2,1-8H3,(H,60,61)/t41-,42-,46+,47+,50-,51-,52+,53+,54+,55+,56-,57-,58+,59+/m0/s1.

What are the key properties of (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid?

(3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid has a molecular weight of 1035.32 g/mol, XLogP of 11.01, 32 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3R)-3-[[(2R,3R,4aS,5S,7R,8R,8aR)-2,3-dimethoxy-2,3,5-trimethyl-8-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl]oxy]decanoyl]oxydecanoic acid is sourced from PubChem (CID 10819877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).