(2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol

C36H40O4 — CID 58133515

IUPAC(2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCC[C@H]1O[C@@H](C(O)c2ccccc2Cc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C36H40O4/c1-3-32-26(2)34(38-24-28-17-9-5-10-18-28)36(39-25-29-19-11-6-12-20-29)35(40-32)33(37)31-22-14-13-21-30(31)23-27-15-7-4-8-16-27/h4-22,26,32-37H,3,23-25H2,1-2H3/t26-,32-,33?,34+,35+,36-/m1/s1
InChIKeySBCXHMBTUQHCOT-DTRRTFELSA-N
MW536.71 g/mol
LogP7.30
Rot. Bonds11

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

(2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 58133515) has the molecular formula C36H40O4 and a molecular weight of 536.71 g/mol. Its IUPAC name is (2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name(2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
PubChem CID58133515
Molecular FormulaC36H40O4
Molecular Weight536.71 g/mol
Exact Mass536.29
IUPAC Name(2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCC[C@H]1O[C@@H](C(O)c2ccccc2Cc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C36H40O4/c1-3-32-26(2)34(38-24-28-17-9-5-10-18-28)36(39-25-29-19-11-6-12-20-29)35(40-32)33(37)31-22-14-13-21-30(31)23-27-15-7-4-8-16-27/h4-22,26,32-37H,3,23-25H2,1-2H3/t26-,32-,33?,34+,35+,36-/m1/s1
InChIKeySBCXHMBTUQHCOT-DTRRTFELSA-N
XLogP7.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
CID 118175463
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane
CID 118175464
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
(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-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
2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
CID 90086944
(2R,3R,5S)-2-ethyl-5-fluoro-4-methyl-3-phenylmethoxyoxolane
CID 122695335
1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 2-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroacetate
CID 157419233
(S)-phenyl-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 10908343

Frequently Asked Questions

What is the IUPAC name of (2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of (2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol (CID 58133515) is (2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for (2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for (2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol is CC[C@H]1O[C@@H](C(O)c2ccccc2Cc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is SBCXHMBTUQHCOT-DTRRTFELSA-N. The full InChI is InChI=1S/C36H40O4/c1-3-32-26(2)34(38-24-28-17-9-5-10-18-28)36(39-25-29-19-11-6-12-20-29)35(40-32)33(37)31-22-14-13-21-30(31)23-27-15-7-4-8-16-27/h4-22,26,32-37H,3,23-25H2,1-2H3/t26-,32-,33?,34+,35+,36-/m1/s1.
What are the key properties of (2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol?
(2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 536.71 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylphenyl)-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 58133515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).