(2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde

C32H37ClO5 — CID 88556203

IUPAC(2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde
SMILESCCC(C)OCCOc1ccc(Cc2cc([C@H]3C[C@@H](OCc4ccccc4)C[C@@H](C=O)O3)ccc2Cl)cc1
InChIInChI=1S/C32H37ClO5/c1-3-23(2)35-15-16-36-28-12-9-24(10-13-28)17-27-18-26(11-14-31(27)33)32-20-29(19-30(21-34)38-32)37-22-25-7-5-4-6-8-25/h4-14,18,21,23,29-30,32H,3,15-17,19-20,22H2,1-2H3/t23?,29-,30-,32+/m0/s1
InChIKeyWWJHDGLJKAMUGO-DESAWHRXSA-N
MW537.10 g/mol
LogP7.13
Rot. Bonds13

About (2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde

(2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde (PubChem CID 88556203) has the molecular formula C32H37ClO5 and a molecular weight of 537.10 g/mol. Its IUPAC name is (2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde
PubChem CID88556203
Molecular FormulaC32H37ClO5
Molecular Weight537.10 g/mol
Exact Mass536.23
IUPAC Name(2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde
SMILESCCC(C)OCCOc1ccc(Cc2cc([C@H]3C[C@@H](OCc4ccccc4)C[C@@H](C=O)O3)ccc2Cl)cc1
InChIInChI=1S/C32H37ClO5/c1-3-23(2)35-15-16-36-28-12-9-24(10-13-28)17-27-18-26(11-14-31(27)33)32-20-29(19-30(21-34)38-32)37-22-25-7-5-4-6-8-25/h4-14,18,21,23,29-30,32H,3,15-17,19-20,22H2,1-2H3/t23?,29-,30-,32+/m0/s1
InChIKeyWWJHDGLJKAMUGO-DESAWHRXSA-N
XLogP7.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
CID 77386917
(2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde
CID 44517861
ethane;methoxymethylbenzene;methyl (2R)-6-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4-phenylmethoxyoxane-2-carboxylate
CID 144812992
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane
CID 144747197
(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
CID 144747134
acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 144637105
(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 145042215
1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene
CID 126714878
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
[(2R,3R,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 142746897
2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol
CID 144747158

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde?
The IUPAC name of (2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde (CID 88556203) is (2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde.
What is the SMILES notation for (2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde?
The canonical SMILES for (2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde is CCC(C)OCCOc1ccc(Cc2cc([C@H]3C[C@@H](OCc4ccccc4)C[C@@H](C=O)O3)ccc2Cl)cc1.
What is the InChIKey of (2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde?
The InChIKey is WWJHDGLJKAMUGO-DESAWHRXSA-N. The full InChI is InChI=1S/C32H37ClO5/c1-3-23(2)35-15-16-36-28-12-9-24(10-13-28)17-27-18-26(11-14-31(27)33)32-20-29(19-30(21-34)38-32)37-22-25-7-5-4-6-8-25/h4-14,18,21,23,29-30,32H,3,15-17,19-20,22H2,1-2H3/t23?,29-,30-,32+/m0/s1.
What are the key properties of (2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde?
(2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde has a molecular weight of 537.10 g/mol, XLogP of 7.13, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde is sourced from PubChem (CID 88556203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).