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

C41H45NO5 — CID 175661384

IUPAC2-[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
SMILESC=C(C)[C@H]1C[C@@H]2CN(Cc3ccc(Oc4ccccc4)cc3)CC[C@@H]2O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C41H45NO5/c1-28(2)35-23-30-26-42(25-29-15-18-34(19-16-29)46-33-13-9-6-10-14-33)22-21-37(30)47-40(35)36-24-32(17-20-38(36)45-27-39(43)44)41(3,4)31-11-7-5-8-12-31/h5-20,24,30,35,37,40H,1,21-23,25-27H2,2-4H3,(H,43,44)/t30-,35-,37+,40+/m1/s1
InChIKeyAJXKVOYUBIXNJQ-YLRNQDHMSA-N
MW631.81 g/mol
LogP8.81
Rot. Bonds11

About 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

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 (PubChem CID 175661384) has the molecular formula C41H45NO5 and a molecular weight of 631.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID175661384
Molecular FormulaC41H45NO5
Molecular Weight631.81 g/mol
Exact Mass631.33
IUPAC Name2-[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
SMILESC=C(C)[C@H]1C[C@@H]2CN(Cc3ccc(Oc4ccccc4)cc3)CC[C@@H]2O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C41H45NO5/c1-28(2)35-23-30-26-42(25-29-15-18-34(19-16-29)46-33-13-9-6-10-14-33)22-21-37(30)47-40(35)36-24-32(17-20-38(36)45-27-39(43)44)41(3,4)31-11-7-5-8-12-31/h5-20,24,30,35,37,40H,1,21-23,25-27H2,2-4H3,(H,43,44)/t30-,35-,37+,40+/m1/s1
InChIKeyAJXKVOYUBIXNJQ-YLRNQDHMSA-N
XLogP8.81
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.81
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
CID 155988812
2-[2-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
CID 155988909
2-[2-[(2S,3R,5R,6S)-5-(2,4-dimethylphenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
CID 155988979
2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
CID 155988806
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-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
CID 175661322
2-[4-benzyl-2-[(2R,3S,6S)-6-[(4-chlorophenyl)methyl]-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175657691
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
2-[2-[(2R,3S,5S,6R)-5-(4-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid
CID 175657563
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-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175655968

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@H]1C[C@@H]2CN(Cc3ccc(Oc4ccccc4)cc3)CC[C@@H]2O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 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?
The InChIKey is AJXKVOYUBIXNJQ-YLRNQDHMSA-N. The full InChI is InChI=1S/C41H45NO5/c1-28(2)35-23-30-26-42(25-29-15-18-34(19-16-29)46-33-13-9-6-10-14-33)22-21-37(30)47-40(35)36-24-32(17-20-38(36)45-27-39(43)44)41(3,4)31-11-7-5-8-12-31/h5-20,24,30,35,37,40H,1,21-23,25-27H2,2-4H3,(H,43,44)/t30-,35-,37+,40+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 631.81 g/mol, XLogP of 8.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175661384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).