2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol

C37H56BrClO6 — CID 89283894

IUPAC2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
SMILESCCCCOC[C@H]1OC(c2cc(Cc3ccc(CC)cc3)c(Cl)c(Br)c2O)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C37H56BrClO6/c1-6-11-19-41-25-30-35(42-20-12-7-2)37(44-22-14-9-4)36(43-21-13-8-3)34(45-30)29-24-28(32(39)31(38)33(29)40)23-27-17-15-26(10-5)16-18-27/h15-18,24,30,34-37,40H,6-14,19-23,25H2,1-5H3/t30-,34?,35-,36?,37+/m1/s1
InChIKeySLNOPDVJMQLRPA-UXRBMUFWSA-N
MW712.21 g/mol
LogP9.77
Rot. Bonds21

About 2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol

2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol (PubChem CID 89283894) has the molecular formula C37H56BrClO6 and a molecular weight of 712.21 g/mol. Its IUPAC name is 2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol.

Molecular Properties

Compound Name2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
PubChem CID89283894
Molecular FormulaC37H56BrClO6
Molecular Weight712.21 g/mol
Exact Mass710.29
IUPAC Name2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
SMILESCCCCOC[C@H]1OC(c2cc(Cc3ccc(CC)cc3)c(Cl)c(Br)c2O)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C37H56BrClO6/c1-6-11-19-41-25-30-35(42-20-12-7-2)37(44-22-14-9-4)36(43-21-13-8-3)34(45-30)29-24-28(32(39)31(38)33(29)40)23-27-17-15-26(10-5)16-18-27/h15-18,24,30,34-37,40H,6-14,19-23,25H2,1-5H3/t30-,34?,35-,36?,37+/m1/s1
InChIKeySLNOPDVJMQLRPA-UXRBMUFWSA-N
XLogP9.77
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.21
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol with MolForge

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Related Compounds

2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 86714094
(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
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
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
CID 89468664
(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
2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine
CID 88944959
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
2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol
CID 90086937
[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
(3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 70650758
(3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 66619879
5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89494904

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?
The IUPAC name of 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) is 2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol.
What is the SMILES notation for 2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?
The canonical SMILES for 2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol is CCCCOC[C@H]1OC(c2cc(Cc3ccc(CC)cc3)c(Cl)c(Br)c2O)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?
The InChIKey is SLNOPDVJMQLRPA-UXRBMUFWSA-N. The full InChI is InChI=1S/C37H56BrClO6/c1-6-11-19-41-25-30-35(42-20-12-7-2)37(44-22-14-9-4)36(43-21-13-8-3)34(45-30)29-24-28(32(39)31(38)33(29)40)23-27-17-15-26(10-5)16-18-27/h15-18,24,30,34-37,40H,6-14,19-23,25H2,1-5H3/t30-,34?,35-,36?,37+/m1/s1.
What are the key properties of 2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?
2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol has a molecular weight of 712.21 g/mol, XLogP of 9.77, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol is sourced from PubChem (CID 89283894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).