[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate

C36H37ClO5 — CID 90086875

IUPAC[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(COC(=O)c3ccccc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C36H37ClO5/c1-3-32-25(2)33(39-22-26-13-7-4-8-14-26)35(40-23-27-15-9-5-10-16-27)34(42-32)29-19-20-31(37)30(21-29)24-41-36(38)28-17-11-6-12-18-28/h4-21,25,32-35H,3,22-24H2,1-2H3/t25-,32-,33+,34+,35?/m1/s1
InChIKeyOOISOBUNRLXWFA-QXTBNCIQSA-N
MW585.14 g/mol
LogP8.35
Rot. Bonds11

About [2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate

[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate (PubChem CID 90086875) has the molecular formula C36H37ClO5 and a molecular weight of 585.14 g/mol. Its IUPAC name is [2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate
PubChem CID90086875
Molecular FormulaC36H37ClO5
Molecular Weight585.14 g/mol
Exact Mass584.23
IUPAC Name[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(COC(=O)c3ccccc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C36H37ClO5/c1-3-32-25(2)33(39-22-26-13-7-4-8-14-26)35(40-23-27-15-9-5-10-16-27)34(42-32)29-19-20-31(37)30(21-29)24-41-36(38)28-17-11-6-12-18-28/h4-21,25,32-35H,3,22-24H2,1-2H3/t25-,32-,33+,34+,35?/m1/s1
InChIKeyOOISOBUNRLXWFA-QXTBNCIQSA-N
XLogP8.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.14
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide
CID 58403639
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
CID 58242648
3-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-6-phenylpyridazine
CID 67471381
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde
CID 58242570
1-amino-3-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]propan-2-one;hydrochloride
CID 67995269
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
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
[(2S,4S,6S)-3-methyl-6-phenyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90128354
methyl 2-[[2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
CID 77260222
methyl 2-[[2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetyl]amino]acetate
CID 67288462

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate?
The IUPAC name of [2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate (CID 90086875) is [2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate.
What is the SMILES notation for [2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate?
The canonical SMILES for [2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate is CC[C@H]1O[C@@H](c2ccc(Cl)c(COC(=O)c3ccccc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of [2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate?
The InChIKey is OOISOBUNRLXWFA-QXTBNCIQSA-N. The full InChI is InChI=1S/C36H37ClO5/c1-3-32-25(2)33(39-22-26-13-7-4-8-14-26)35(40-23-27-15-9-5-10-16-27)34(42-32)29-19-20-31(37)30(21-29)24-41-36(38)28-17-11-6-12-18-28/h4-21,25,32-35H,3,22-24H2,1-2H3/t25-,32-,33+,34+,35?/m1/s1.
What are the key properties of [2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate?
[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate has a molecular weight of 585.14 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate is sourced from PubChem (CID 90086875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).