[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol

C27H52O7 — CID 89321651

IUPAC[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
SMILESCCCCOCC1O[C@H](CC[C@H]2OC2CO)C(OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C27H52O7/c1-5-9-15-29-20-24-26(31-17-11-7-3)27(32-18-12-8-4)25(30-16-10-6-2)22(34-24)14-13-21-23(19-28)33-21/h21-28H,5-20H2,1-4H3/t21-,22-,23?,24?,25?,26+,27-/m1/s1
InChIKeyNMKCEROYLBKLNJ-ZTXXRTKUSA-N
MW488.71 g/mol
LogP4.67
Rot. Bonds21

About [(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol

[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol (PubChem CID 89321651) has the molecular formula C27H52O7 and a molecular weight of 488.71 g/mol. Its IUPAC name is [(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
PubChem CID89321651
Molecular FormulaC27H52O7
Molecular Weight488.71 g/mol
Exact Mass488.37
IUPAC Name[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
SMILESCCCCOCC1O[C@H](CC[C@H]2OC2CO)C(OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C27H52O7/c1-5-9-15-29-20-24-26(31-17-11-7-3)27(32-18-12-8-4)25(30-16-10-6-2)22(34-24)14-13-21-23(19-28)33-21/h21-28H,5-20H2,1-4H3/t21-,22-,23?,24?,25?,26+,27-/m1/s1
InChIKeyNMKCEROYLBKLNJ-ZTXXRTKUSA-N
XLogP4.67
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
CID 89194716
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
CID 70658079
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
CID 70484423
trimethyl-[2-[(2R,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane
CID 90251229
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol?
The IUPAC name of [(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol (CID 89321651) is [(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol?
The canonical SMILES for [(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol is CCCCOCC1O[C@H](CC[C@H]2OC2CO)C(OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of [(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol?
The InChIKey is NMKCEROYLBKLNJ-ZTXXRTKUSA-N. The full InChI is InChI=1S/C27H52O7/c1-5-9-15-29-20-24-26(31-17-11-7-3)27(32-18-12-8-4)25(30-16-10-6-2)22(34-24)14-13-21-23(19-28)33-21/h21-28H,5-20H2,1-4H3/t21-,22-,23?,24?,25?,26+,27-/m1/s1.
What are the key properties of [(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol?
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol has a molecular weight of 488.71 g/mol, XLogP of 4.67, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol is sourced from PubChem (CID 89321651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).