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

C43H74O15 — CID 145305043

About 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

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 145305043) has the molecular formula C43H74O15 and a molecular weight of 831.05 g/mol. Its IUPAC name is 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: 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: 145305043
• Molecular Formula: C43H74O15
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.50
• IUPAC Name: 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: 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/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/h20,24-36,44-47H,15-19,21-22H2,1-14H3/t24?,25?,26?,27?,28?,29?,30?,31-,32-,33?,34?,35?,36?/m0/s1
• InChIKey: YDMQEHLDBXBKSQ-ALDQJOJASA-N
• XLogP: 3.43
• TPSA: 198.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	3.43
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 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 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 145305043) is 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 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 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 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 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 YDMQEHLDBXBKSQ-ALDQJOJASA-N. The full InChI is InChI=1S/C43H74O15/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/h20,24-36,44-47H,15-19,21-22H2,1-14H3/t24?,25?,26?,27?,28?,29?,30?,31-,32-,33?,34?,35?,36?/m0/s1.

What are the key properties of 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?

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 831.05 g/mol, XLogP of 3.43, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 145305043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).