7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid

C20H26Cl2O5 — CID 67211702

IUPAC7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](COc2cc(Cl)cc(CO)c2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C20H26Cl2O5/c21-14-7-13(11-23)8-15(9-14)27-12-17-16(18(22)10-19(17)24)5-3-1-2-4-6-20(25)26/h1,3,7-9,16-19,23-24H,2,4-6,10-12H2,(H,25,26)/t16-,17-,18+,19-/m1/s1
InChIKeyHIPNJDTUNPWFCM-AKHDSKFASA-N
MW417.33 g/mol
LogP4.02
Rot. Bonds10

About 7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid

7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 67211702) has the molecular formula C20H26Cl2O5 and a molecular weight of 417.33 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID67211702
Molecular FormulaC20H26Cl2O5
Molecular Weight417.33 g/mol
Exact Mass416.12
IUPAC Name7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](COc2cc(Cl)cc(CO)c2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C20H26Cl2O5/c21-14-7-13(11-23)8-15(9-14)27-12-17-16(18(22)10-19(17)24)5-3-1-2-4-6-20(25)26/h1,3,7-9,16-19,23-24H,2,4-6,10-12H2,(H,25,26)/t16-,17-,18+,19-/m1/s1
InChIKeyHIPNJDTUNPWFCM-AKHDSKFASA-N
XLogP4.02
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67442311
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527463
(Z)-10-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]-1-hydroxydec-8-en-4-one
CID 89272224
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67527560
methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67534379
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[[3-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527064
(Z)-7-[(1R,2S,3R,5S)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 87432770
(Z)-7-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-methylcyclopentyl]hept-5-enoic acid
CID 58378675
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-hydroxyphenoxy)methyl]cyclopentyl]hept-5-enoic acid
CID 24983623
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527965
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 24996124
2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 44546093

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid (CID 67211702) is 7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@@H](COc2cc(Cl)cc(CO)c2)[C@H](O)C[C@@H]1Cl.
What is the InChIKey of 7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is HIPNJDTUNPWFCM-AKHDSKFASA-N. The full InChI is InChI=1S/C20H26Cl2O5/c21-14-7-13(11-23)8-15(9-14)27-12-17-16(18(22)10-19(17)24)5-3-1-2-4-6-20(25)26/h1,3,7-9,16-19,23-24H,2,4-6,10-12H2,(H,25,26)/t16-,17-,18+,19-/m1/s1.
What are the key properties of 7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 417.33 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67211702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).