2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid

C42H54ClNO6 — CID 175655229

IUPAC2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@@H]2CN(Cc3ccc(OCCOc4cc(C)cc(C(C)C)c4)cc3)CC[C@@H]2O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C42H54ClNO6/c1-26(2)30-17-28(5)18-34(19-30)48-16-15-47-33-11-9-29(10-12-33)23-44-14-13-38-31(24-44)20-35(27(3)4)40(50-38)36-21-32(42(6,7)8)22-37(43)41(36)49-25-39(45)46/h9-12,17-19,21-22,26,31,35,38,40H,3,13-16,20,23-25H2,1-2,4-8H3,(H,45,46)/t31-,35-,38+,40+/m1/s1
InChIKeyDJBYKTGRCORPMR-PWMWSMJESA-N
MW704.35 g/mol
LogP9.53
Rot. Bonds13

About 2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid

2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid (PubChem CID 175655229) has the molecular formula C42H54ClNO6 and a molecular weight of 704.35 g/mol. Its IUPAC name is 2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid
PubChem CID175655229
Molecular FormulaC42H54ClNO6
Molecular Weight704.35 g/mol
Exact Mass703.36
IUPAC Name2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid
SMILESC=C(C)[C@H]1C[C@@H]2CN(Cc3ccc(OCCOc4cc(C)cc(C(C)C)c4)cc3)CC[C@@H]2O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C42H54ClNO6/c1-26(2)30-17-28(5)18-34(19-30)48-16-15-47-33-11-9-29(10-12-33)23-44-14-13-38-31(24-44)20-35(27(3)4)40(50-38)36-21-32(42(6,7)8)22-37(43)41(36)49-25-39(45)46/h9-12,17-19,21-22,26,31,35,38,40H,3,13-16,20,23-25H2,1-2,4-8H3,(H,45,46)/t31-,35-,38+,40+/m1/s1
InChIKeyDJBYKTGRCORPMR-PWMWSMJESA-N
XLogP9.53
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.35
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(2S,3R,4aR,8aS)-6-[(4-phenoxyphenyl)methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
CID 175661384
2-[4-[[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]phenoxy]acetic acid
CID 110147865
2-[2-[(2R,3S,4aR,8aR)-6-(4-phenylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-(4-chloro-3,5-dimethylphenoxy)phenoxy]acetic acid
CID 175659279
1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036348
2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid
CID 155988902
2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 74233182
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175655428
2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
CID 175659086
4-[[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]benzoic acid
CID 110147688
2-[3-[[4-(4-propan-2-ylbenzoyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 154871166

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid (CID 175655229) is 2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid is C=C(C)[C@H]1C[C@@H]2CN(Cc3ccc(OCCOc4cc(C)cc(C(C)C)c4)cc3)CC[C@@H]2O[C@@H]1c1cc(C(C)(C)C)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid?
The InChIKey is DJBYKTGRCORPMR-PWMWSMJESA-N. The full InChI is InChI=1S/C42H54ClNO6/c1-26(2)30-17-28(5)18-34(19-30)48-16-15-47-33-11-9-29(10-12-33)23-44-14-13-38-31(24-44)20-35(27(3)4)40(50-38)36-21-32(42(6,7)8)22-37(43)41(36)49-25-39(45)46/h9-12,17-19,21-22,26,31,35,38,40H,3,13-16,20,23-25H2,1-2,4-8H3,(H,45,46)/t31-,35-,38+,40+/m1/s1.
What are the key properties of 2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid?
2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid has a molecular weight of 704.35 g/mol, XLogP of 9.53, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,3R,4aR,8aS)-6-[[4-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]phenyl]methyl]-3-prop-1-en-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-2-yl]-4-tert-butyl-6-chlorophenoxy]acetic acid is sourced from PubChem (CID 175655229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).