(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane

C41H63ClO6 — CID 89012348

IUPAC(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
SMILESC=CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)C1OCCCC
InChIInChI=1S/C41H63ClO6/c1-7-13-22-44-30-37-39(45-23-14-8-2)41(47-25-16-10-4)40(46-24-15-9-3)38(48-37)35-27-33(26-32-19-17-31(12-6)18-20-32)36(42)28-34(35)29-43-21-11-5/h11,17-20,27-28,37-41H,5,7-10,12-16,21-26,29-30H2,1-4,6H3/t37-,38+,39-,40?,41+/m1/s1
InChIKeyGJEIPYMNZHTRBU-UGYIDHENSA-N
MW687.40 g/mol
LogP10.01
Rot. Bonds25

About (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane

(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane (PubChem CID 89012348) has the molecular formula C41H63ClO6 and a molecular weight of 687.40 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
PubChem CID89012348
Molecular FormulaC41H63ClO6
Molecular Weight687.40 g/mol
Exact Mass686.43
IUPAC Name(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
SMILESC=CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)C1OCCCC
InChIInChI=1S/C41H63ClO6/c1-7-13-22-44-30-37-39(45-23-14-8-2)41(47-25-16-10-4)40(46-24-15-9-3)38(48-37)35-27-33(26-32-19-17-31(12-6)18-20-32)36(42)28-34(35)29-43-21-11-5/h11,17-20,27-28,37-41H,5,7-10,12-16,21-26,29-30H2,1-4,6H3/t37-,38+,39-,40?,41+/m1/s1
InChIKeyGJEIPYMNZHTRBU-UGYIDHENSA-N
XLogP10.01
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.40
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89283894
1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol
CID 59557722
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
CID 89468664
[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]-dideuteriomethanol
CID 59235342
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate
CID 68741434
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[6-[(4-methoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]oxane
CID 71110681
[4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane
CID 90454218
2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine
CID 88944959
7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran
CID 90089106
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane
CID 89036733
4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 71199727
(2S,3S,4R,5R,6R)-2-[5-[(4-methoxyphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 89453284

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane?
The IUPAC name of (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane (CID 89012348) is (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane.
What is the SMILES notation for (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane?
The canonical SMILES for (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane is C=CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)C1OCCCC.
What is the InChIKey of (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane?
The InChIKey is GJEIPYMNZHTRBU-UGYIDHENSA-N. The full InChI is InChI=1S/C41H63ClO6/c1-7-13-22-44-30-37-39(45-23-14-8-2)41(47-25-16-10-4)40(46-24-15-9-3)38(48-37)35-27-33(26-32-19-17-31(12-6)18-20-32)36(42)28-34(35)29-43-21-11-5/h11,17-20,27-28,37-41H,5,7-10,12-16,21-26,29-30H2,1-4,6H3/t37-,38+,39-,40?,41+/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane?
(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane has a molecular weight of 687.40 g/mol, XLogP of 10.01, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane is sourced from PubChem (CID 89012348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).