(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one

C46H49ClO9 — CID 126603773

IUPAC(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one
SMILESCCOc1ccc(C(OCc2ccccc2)c2cc(C(=O)[C@H](OCc3ccccc3)[C@@H](O)[C@H](O)C3(COCc4ccccc4)COC(C)(C)O3)ccc2Cl)cc1
InChIInChI=1S/C46H49ClO9/c1-4-52-37-23-20-35(21-24-37)42(53-28-33-16-10-6-11-17-33)38-26-36(22-25-39(38)47)40(48)43(54-29-34-18-12-7-13-19-34)41(49)44(50)46(31-55-45(2,3)56-46)30-51-27-32-14-8-5-9-15-32/h5-26,41-44,49-50H,4,27-31H2,1-3H3/t41-,42?,43+,44+,46?/m1/s1
InChIKeyVSLQXWRFDLDKJG-SFOFSGFGSA-N
MW781.34 g/mol
LogP8.27
Rot. Bonds19

About (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one

(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one (PubChem CID 126603773) has the molecular formula C46H49ClO9 and a molecular weight of 781.34 g/mol. Its IUPAC name is (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one
PubChem CID126603773
Molecular FormulaC46H49ClO9
Molecular Weight781.34 g/mol
Exact Mass780.31
IUPAC Name(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one
SMILESCCOc1ccc(C(OCc2ccccc2)c2cc(C(=O)[C@H](OCc3ccccc3)[C@@H](O)[C@H](O)C3(COCc4ccccc4)COC(C)(C)O3)ccc2Cl)cc1
InChIInChI=1S/C46H49ClO9/c1-4-52-37-23-20-35(21-24-37)42(53-28-33-16-10-6-11-17-33)38-26-36(22-25-39(38)47)40(48)43(54-29-34-18-12-7-13-19-34)41(49)44(50)46(31-55-45(2,3)56-46)30-51-27-32-14-8-5-9-15-32/h5-26,41-44,49-50H,4,27-31H2,1-3H3/t41-,42?,43+,44+,46?/m1/s1
InChIKeyVSLQXWRFDLDKJG-SFOFSGFGSA-N
XLogP8.27
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.34
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
CID 175306498
1-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
CID 174759011
[2-chloro-5-[(2S,3R,4S,5R,6R)-2-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 154726746
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
CID 175442938
(2R,3S,4R,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4,5,6-pentahydroxyhexan-1-one
CID 126673820
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2-methylphenyl)-hydroxymethyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 67069093
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
N-benzhydryl-2-(4-ethoxyphenyl)acetamide
CID 26735218
1-(2-chloro-5-phenylmethoxyphenyl)ethanol
CID 83988712

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one?
The IUPAC name of (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one (CID 126603773) is (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one.
What is the SMILES notation for (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one?
The canonical SMILES for (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one is CCOc1ccc(C(OCc2ccccc2)c2cc(C(=O)[C@H](OCc3ccccc3)[C@@H](O)[C@H](O)C3(COCc4ccccc4)COC(C)(C)O3)ccc2Cl)cc1.
What is the InChIKey of (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one?
The InChIKey is VSLQXWRFDLDKJG-SFOFSGFGSA-N. The full InChI is InChI=1S/C46H49ClO9/c1-4-52-37-23-20-35(21-24-37)42(53-28-33-16-10-6-11-17-33)38-26-36(22-25-39(38)47)40(48)43(54-29-34-18-12-7-13-19-34)41(49)44(50)46(31-55-45(2,3)56-46)30-51-27-32-14-8-5-9-15-32/h5-26,41-44,49-50H,4,27-31H2,1-3H3/t41-,42?,43+,44+,46?/m1/s1.
What are the key properties of (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one?
(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one has a molecular weight of 781.34 g/mol, XLogP of 8.27, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)-phenylmethoxymethyl]phenyl]-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3,4-dihydroxy-2-phenylmethoxybutan-1-one is sourced from PubChem (CID 126603773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).