(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid

C24H38O6 — CID 11502718

IUPAC(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESCOc1ccc(COC[C@H](C)C[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C24H38O6/c1-15(13-28-14-19-8-10-20(27-7)11-9-19)12-16(2)21-17(3)22(18(4)23(25)26)30-24(5,6)29-21/h8-11,15-18,21-22H,12-14H2,1-7H3,(H,25,26)/t15-,16+,17-,18-,21+,22+/m1/s1
InChIKeyRFIWBLLDDQBMMC-KVEFOAQZSA-N
MW422.56 g/mol
LogP4.75
Rot. Bonds10

About (2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid

(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid (PubChem CID 11502718) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is (2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
PubChem CID11502718
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESCOc1ccc(COC[C@H](C)C[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C24H38O6/c1-15(13-28-14-19-8-10-20(27-7)11-9-19)12-16(2)21-17(3)22(18(4)23(25)26)30-24(5,6)29-21/h8-11,15-18,21-22H,12-14H2,1-7H3,(H,25,26)/t15-,16+,17-,18-,21+,22+/m1/s1
InChIKeyRFIWBLLDDQBMMC-KVEFOAQZSA-N
XLogP4.75
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(4S,5S,6R)-6-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-ol
CID 11315402
(4S,5S)-4-[(2R)-1-(benzenesulfonyl)propan-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11016031
(4S,5S)-4-[(Z,2S,5S)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-3-en-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10874918
(3S,5R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-1-ol
CID 11219333
ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate
CID 102350335
(6R)-2-hydroxy-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2H-pyran-5-one
CID 71524434
(2R,4S)-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylheptan-1-ol
CID 71079760
(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol
CID 11382948
(2E,5S,6Z)-1-[(4S,5S)-5-[(3S)-4-[(4-methoxyphenyl)methoxy]-3-methylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-5-tri(propan-2-yl)silyloxyocta-2,6-dien-1-ol
CID 146163003
(5R)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-yn-3-ol
CID 46896141
methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate
CID 10063989
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid (CID 11502718) is (2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid is COc1ccc(COC[C@H](C)C[C@H](C)[C@@H]2OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]2C)cc1.
What is the InChIKey of (2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The InChIKey is RFIWBLLDDQBMMC-KVEFOAQZSA-N. The full InChI is InChI=1S/C24H38O6/c1-15(13-28-14-19-8-10-20(27-7)11-9-19)12-16(2)21-17(3)22(18(4)23(25)26)30-24(5,6)29-21/h8-11,15-18,21-22H,12-14H2,1-7H3,(H,25,26)/t15-,16+,17-,18-,21+,22+/m1/s1.
What are the key properties of (2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid has a molecular weight of 422.56 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid is sourced from PubChem (CID 11502718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).