ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate

C47H86O15 — CID 145305042

About ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate

ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate (PubChem CID 145305042) has the molecular formula C47H86O15 and a molecular weight of 891.19 g/mol. Its IUPAC name is ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate
• PubChem CID: 145305042
• Molecular Formula: C47H86O15
• Molecular Weight: 891.19 g/mol
• Exact Mass: 890.60
• IUPAC Name: ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate
• SMILES: CC.CC.COC(C)(C)C1OC(C(=O)OCC2C(C=C(C)C)C2(C)C)[C@@H](OC(C)(C)CCOC(C)(C)C2OC(C(=O)OCC3CCCO3)[C@@H](OC(C)(C)C)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C43H74O15.2C2H6/c1-23(2)20-25-26(41(25,8)9)22-53-38(49)34-32(28(45)29(46)35(55-34)42(10,11)50-14)58-40(6,7)17-19-54-43(12,13)36-30(47)27(44)31(57-39(3,4)5)33(56-36)37(48)52-21-24-16-15-18-51-24;2*1-2/h20,24-36,44-47H,15-19,21-22H2,1-14H3;2*1-2H3/t24?,25?,26?,27?,28?,29?,30?,31-,32-,33?,34?,35?,36?;;/m0../s1
• InChIKey: KFNSYJDRLWQWAD-NUPFUEBQSA-N
• XLogP: 5.48
• TPSA: 198.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.19
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate?

The IUPAC name of ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate (CID 145305042) is ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate.

What is the SMILES notation for ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate?

The canonical SMILES for ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate is CC.CC.COC(C)(C)C1OC(C(=O)OCC2C(C=C(C)C)C2(C)C)[C@@H](OC(C)(C)CCOC(C)(C)C2OC(C(=O)OCC3CCCO3)[C@@H](OC(C)(C)C)C(O)C2O)C(O)C1O.

What is the InChIKey of ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate?

The InChIKey is KFNSYJDRLWQWAD-NUPFUEBQSA-N. The full InChI is InChI=1S/C43H74O15.2C2H6/c1-23(2)20-25-26(41(25,8)9)22-53-38(49)34-32(28(45)29(46)35(55-34)42(10,11)50-14)58-40(6,7)17-19-54-43(12,13)36-30(47)27(44)31(57-39(3,4)5)33(56-36)37(48)52-21-24-16-15-18-51-24;2*1-2/h20,24-36,44-47H,15-19,21-22H2,1-14H3;2*1-2H3/t24?,25?,26?,27?,28?,29?,30?,31-,32-,33?,34?,35?,36?;;/m0../s1.

What are the key properties of ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate?

ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate has a molecular weight of 891.19 g/mol, XLogP of 5.48, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;oxolan-2-ylmethyl (3S)-6-[2-[3-[(3S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-4,5-dihydroxy-6-(2-methoxypropan-2-yl)oxan-3-yl]oxy-3-methylbutoxy]propan-2-yl]-4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylate is sourced from PubChem (CID 145305042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).