(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane

C24H31ClO2 — CID 160813919

IUPAC(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC)cc3)c2)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C24H31ClO2/c1-6-23-16(3)15(2)17(4)24(27-23)19-9-12-22(25)20(14-19)13-18-7-10-21(26-5)11-8-18/h7-12,14-17,23-24H,6,13H2,1-5H3/t15-,16-,17+,23+,24+/m0/s1
InChIKeyNEUVBNTXNSPHLI-YSWUJHBYSA-N
MW386.96 g/mol
LogP6.70
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane

(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane (PubChem CID 160813919) has the molecular formula C24H31ClO2 and a molecular weight of 386.96 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane
PubChem CID160813919
Molecular FormulaC24H31ClO2
Molecular Weight386.96 g/mol
Exact Mass386.20
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC)cc3)c2)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C24H31ClO2/c1-6-23-16(3)15(2)17(4)24(27-23)19-9-12-22(25)20(14-19)13-18-7-10-21(26-5)11-8-18/h7-12,14-17,23-24H,6,13H2,1-5H3/t15-,16-,17+,23+,24+/m0/s1
InChIKeyNEUVBNTXNSPHLI-YSWUJHBYSA-N
XLogP6.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.96
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789
(2R,3S,4S,5R,6R)-2-ethyl-3,4,5-trimethyl-6-[4-methyl-3-[(4-methylphenyl)methyl]phenyl]oxane
CID 59073453
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate
CID 158714911
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 58587549
N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 143209504
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58238984

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane (CID 160813919) is (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane is CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC)cc3)c2)[C@H](C)[C@@H](C)[C@@H]1C.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane?
The InChIKey is NEUVBNTXNSPHLI-YSWUJHBYSA-N. The full InChI is InChI=1S/C24H31ClO2/c1-6-23-16(3)15(2)17(4)24(27-23)19-9-12-22(25)20(14-19)13-18-7-10-21(26-5)11-8-18/h7-12,14-17,23-24H,6,13H2,1-5H3/t15-,16-,17+,23+,24+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane?
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane has a molecular weight of 386.96 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane is sourced from PubChem (CID 160813919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).