(2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid

C22H34O6 — CID 58183820

IUPAC(2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid
SMILESCOc1ccc(COCC2O[C@@H](OC(C)[C@H](C)C(=O)O)C(C)[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C22H34O6/c1-13-14(2)20(12-26-11-18-7-9-19(25-6)10-8-18)28-22(15(13)3)27-17(5)16(4)21(23)24/h7-10,13-17,20,22H,11-12H2,1-6H3,(H,23,24)/t13-,14+,15?,16-,17?,20?,22+/m0/s1
InChIKeyCTLHIJWQXVXDLU-YLWXXJMGSA-N
MW394.51 g/mol
LogP3.97
Rot. Bonds9

About (2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid

(2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid (PubChem CID 58183820) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid
PubChem CID58183820
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid
SMILESCOc1ccc(COCC2O[C@@H](OC(C)[C@H](C)C(=O)O)C(C)[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C22H34O6/c1-13-14(2)20(12-26-11-18-7-9-19(25-6)10-8-18)28-22(15(13)3)27-17(5)16(4)21(23)24/h7-10,13-17,20,22H,11-12H2,1-6H3,(H,23,24)/t13-,14+,15?,16-,17?,20?,22+/m0/s1
InChIKeyCTLHIJWQXVXDLU-YLWXXJMGSA-N
XLogP3.97
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methoxyphenoxy)-5-methyl-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 59863611
[(2S,3R,4S,5S,6R)-4-methoxy-6-[(4-methoxyphenyl)methoxymethyl]-3,5-dimethyloxan-2-yl]methanol
CID 102300419
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethoxy]oxane-3,4,5-triol
CID 10088852
(3R,4S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4,6-trimethyloxane
CID 58183798
(4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]oxolane-2,4-diol
CID 171123464
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 11053700
(2S,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-5-methyloxolane
CID 59994424
(2S,4S,5S)-4-ethyl-2-methoxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxane
CID 167640329
(1S)-1-[(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]ethanol
CID 11149422
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane
CID 167536300
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid?
The IUPAC name of (2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid (CID 58183820) is (2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid.
What is the SMILES notation for (2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid?
The canonical SMILES for (2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid is COc1ccc(COCC2O[C@@H](OC(C)[C@H](C)C(=O)O)C(C)[C@@H](C)[C@H]2C)cc1.
What is the InChIKey of (2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid?
The InChIKey is CTLHIJWQXVXDLU-YLWXXJMGSA-N. The full InChI is InChI=1S/C22H34O6/c1-13-14(2)20(12-26-11-18-7-9-19(25-6)10-8-18)28-22(15(13)3)27-17(5)16(4)21(23)24/h7-10,13-17,20,22H,11-12H2,1-6H3,(H,23,24)/t13-,14+,15?,16-,17?,20?,22+/m0/s1.
What are the key properties of (2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid?
(2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid has a molecular weight of 394.51 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R,4S,5R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-trimethyloxan-2-yl]oxy-2-methylbutanoic acid is sourced from PubChem (CID 58183820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).