6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid

C30H25Cl2NO7 — CID 139315773

IUPAC6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2c1
InChIInChI=1S/C30H25Cl2NO7/c31-21-2-1-3-22(32)25(21)26-20(27(40-33-26)15-4-5-15)12-36-23-13-37-29-24(14-38-28(23)29)39-19-9-8-16-10-18(30(34)35)7-6-17(16)11-19/h1-3,6-11,15,23-24,28-29H,4-5,12-14H2,(H,34,35)/t23-,24-,28-,29-/m1/s1
InChIKeyMHEKKBDAVWKXIS-ALMNYQQGSA-N
MW582.44 g/mol
LogP6.51
Rot. Bonds8

About 6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid

6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid (PubChem CID 139315773) has the molecular formula C30H25Cl2NO7 and a molecular weight of 582.44 g/mol. Its IUPAC name is 6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid
PubChem CID139315773
Molecular FormulaC30H25Cl2NO7
Molecular Weight582.44 g/mol
Exact Mass581.10
IUPAC Name6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2c1
InChIInChI=1S/C30H25Cl2NO7/c31-21-2-1-3-22(32)25(21)26-20(27(40-33-26)15-4-5-15)12-36-23-13-37-29-24(14-38-28(23)29)39-19-9-8-16-10-18(30(34)35)7-6-17(16)11-19/h1-3,6-11,15,23-24,28-29H,4-5,12-14H2,(H,34,35)/t23-,24-,28-,29-/m1/s1
InChIKeyMHEKKBDAVWKXIS-ALMNYQQGSA-N
XLogP6.51
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.44
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3S,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159143355
4-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]benzoic acid
CID 138584437
3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366929
4-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366954
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2,5-difluorobenzoic acid
CID 139345279
3-[(1S,5R)-3'-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]-4-fluorobenzoic acid
CID 151225404
6-[4-[[5-cyclobutyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-2-carboxylic acid
CID 59709036
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 155297907
4-[(1R,3R,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-3-fluorobenzoic acid
CID 130388860
(1S,2R,4S,5S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[2.2.1]heptan-2-ol
CID 155284491

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid (CID 139315773) is 6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2c1.
What is the InChIKey of 6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid?
The InChIKey is MHEKKBDAVWKXIS-ALMNYQQGSA-N. The full InChI is InChI=1S/C30H25Cl2NO7/c31-21-2-1-3-22(32)25(21)26-20(27(40-33-26)15-4-5-15)12-36-23-13-37-29-24(14-38-28(23)29)39-19-9-8-16-10-18(30(34)35)7-6-17(16)11-19/h1-3,6-11,15,23-24,28-29H,4-5,12-14H2,(H,34,35)/t23-,24-,28-,29-/m1/s1.
What are the key properties of 6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid?
6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid has a molecular weight of 582.44 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,3aR,6R,6aR)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 139315773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).