(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol

C31H52O6 — CID 89431381

IUPAC(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
SMILESC/C=C(/c1ccccc1)[C@]1(O)O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C31H52O6/c1-6-11-20-33-24-27-28(34-21-12-7-2)29(35-22-13-8-3)30(36-23-14-9-4)31(32,37-27)26(10-5)25-18-16-15-17-19-25/h10,15-19,27-30,32H,6-9,11-14,20-24H2,1-5H3/b26-10-/t27-,28-,29+,30-,31+/m1/s1
InChIKeyGUSHXSPMTTZEKB-ZGHWSEIBSA-N
MW520.75 g/mol
LogP6.55
Rot. Bonds19

About (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol

(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol (PubChem CID 89431381) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
PubChem CID89431381
Molecular FormulaC31H52O6
Molecular Weight520.75 g/mol
Exact Mass520.38
IUPAC Name(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
SMILESC/C=C(/c1ccccc1)[C@]1(O)O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C31H52O6/c1-6-11-20-33-24-27-28(34-21-12-7-2)29(35-22-13-8-3)30(36-23-14-9-4)31(32,37-27)26(10-5)25-18-16-15-17-19-25/h10,15-19,27-30,32H,6-9,11-14,20-24H2,1-5H3/b26-10-/t27-,28-,29+,30-,31+/m1/s1
InChIKeyGUSHXSPMTTZEKB-ZGHWSEIBSA-N
XLogP6.55
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane
CID 70793036
(2R,3S,4S,5R,6Z)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1-phenylethylidene)oxane
CID 88974703
(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 70860409
(2R,3R,4S,5R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[fluoro(phenyl)methylidene]oxane
CID 173475707
(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone
CID 70793046
(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
CID 89338417
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
(3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol
CID 118528134
(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
(3S,4R,5R)-N-benzyl-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-amine
CID 70835497

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol?
The IUPAC name of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol (CID 89431381) is (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol?
The canonical SMILES for (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol is C/C=C(/c1ccccc1)[C@]1(O)O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol?
The InChIKey is GUSHXSPMTTZEKB-ZGHWSEIBSA-N. The full InChI is InChI=1S/C31H52O6/c1-6-11-20-33-24-27-28(34-21-12-7-2)29(35-22-13-8-3)30(36-23-14-9-4)31(32,37-27)26(10-5)25-18-16-15-17-19-25/h10,15-19,27-30,32H,6-9,11-14,20-24H2,1-5H3/b26-10-/t27-,28-,29+,30-,31+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol?
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol has a molecular weight of 520.75 g/mol, XLogP of 6.55, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol is sourced from PubChem (CID 89431381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).