(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol

C75H142O21 — CID 88888452

About (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol

(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol (PubChem CID 88888452) has the molecular formula C75H142O21 and a molecular weight of 1379.94 g/mol. Its IUPAC name is (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol
• PubChem CID: 88888452
• Molecular Formula: C75H142O21
• Molecular Weight: 1379.94 g/mol
• Exact Mass: 1379.00
• IUPAC Name: (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol
• SMILES: C=CCO[C@H]1OC(CO[C@@H]2OC(COCCCC)[C@@H](OCCCC)C(OCCCC)C2O)[C@@H](O[C@@H]2OC(COCCCC)[C@@H](OCCCC)C(OCCCC)C2OCCCC)C(O[C@@H]2OC(COCCCC)[C@@H](OCCCC)C(OCCCC)C2OCCCC)C1OCCCC
• InChI: InChI=1S/C75H142O21/c1-14-27-40-77-52-56-61(80-43-30-17-4)65(83-46-33-20-7)60(76)72(91-56)90-55-59-64(95-74-69(86-49-36-23-10)66(84-47-34-21-8)62(81-44-31-18-5)57(93-74)53-78-41-28-15-2)68(71(88-51-38-25-12)73(92-59)89-39-26-13)96-75-70(87-50-37-24-11)67(85-48-35-22-9)63(82-45-32-19-6)58(94-75)54-79-42-29-16-3/h26,56-76H,13-25,27-55H2,1-12H3/t56?,57?,58?,59?,60?,61-,62-,63-,64-,65?,66?,67?,68?,69?,70?,71?,72-,73+,74+,75+/m1/s1
• InChIKey: WOFYRDHHCYYOHT-JBMNUHDQSA-N
• XLogP: 13.35
• TPSA: 204.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 61
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.94
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol?

The IUPAC name of (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol (CID 88888452) is (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol.

What is the SMILES notation for (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol?

The canonical SMILES for (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol is C=CCO[C@H]1OC(CO[C@@H]2OC(COCCCC)[C@@H](OCCCC)C(OCCCC)C2O)[C@@H](O[C@@H]2OC(COCCCC)[C@@H](OCCCC)C(OCCCC)C2OCCCC)C(O[C@@H]2OC(COCCCC)[C@@H](OCCCC)C(OCCCC)C2OCCCC)C1OCCCC.

What is the InChIKey of (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol?

The InChIKey is WOFYRDHHCYYOHT-JBMNUHDQSA-N. The full InChI is InChI=1S/C75H142O21/c1-14-27-40-77-52-56-61(80-43-30-17-4)65(83-46-33-20-7)60(76)72(91-56)90-55-59-64(95-74-69(86-49-36-23-10)66(84-47-34-21-8)62(81-44-31-18-5)57(93-74)53-78-41-28-15-2)68(71(88-51-38-25-12)73(92-59)89-39-26-13)96-75-70(87-50-37-24-11)67(85-48-35-22-9)63(82-45-32-19-6)58(94-75)54-79-42-29-16-3/h26,56-76H,13-25,27-55H2,1-12H3/t56?,57?,58?,59?,60?,61-,62-,63-,64-,65?,66?,67?,68?,69?,70?,71?,72-,73+,74+,75+/m1/s1.

What are the key properties of (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol?

(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol has a molecular weight of 1379.94 g/mol, XLogP of 13.35, 61 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol is sourced from PubChem (CID 88888452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).