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

C20H27ClO5 — CID 67527463

IUPAC7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](COc2cccc(CO)c2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C20H27ClO5/c21-18-11-19(23)17(13-26-15-7-5-6-14(10-15)12-22)16(18)8-3-1-2-4-9-20(24)25/h1,3,5-7,10,16-19,22-23H,2,4,8-9,11-13H2,(H,24,25)/t16-,17-,18-,19-/m1/s1
InChIKeyCJLOKVYLUSHWAR-NCXUSEDFSA-N
MW382.88 g/mol
LogP3.36
Rot. Bonds10

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

7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid (PubChem CID 67527463) has the molecular formula C20H27ClO5 and a molecular weight of 382.88 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
PubChem CID67527463
Molecular FormulaC20H27ClO5
Molecular Weight382.88 g/mol
Exact Mass382.15
IUPAC Name7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](COc2cccc(CO)c2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C20H27ClO5/c21-18-11-19(23)17(13-26-15-7-5-6-14(10-15)12-22)16(18)8-3-1-2-4-9-20(24)25/h1,3,5-7,10,16-19,22-23H,2,4,8-9,11-13H2,(H,24,25)/t16-,17-,18-,19-/m1/s1
InChIKeyCJLOKVYLUSHWAR-NCXUSEDFSA-N
XLogP3.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 53.36
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-3-hydroxy-2-[[3-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527064
(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,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67211702
(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
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67442311
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67527560
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,5S)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 87432770
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[2-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527448
(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67529087
(Z)-10-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]-1-hydroxydec-8-en-4-one
CID 89272224
2-hydroxyethyl (Z)-6-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hex-4-enoate
CID 44546478

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid (CID 67527463) is 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@@H](COc2cccc(CO)c2)[C@H](O)C[C@H]1Cl.
What is the InChIKey of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is CJLOKVYLUSHWAR-NCXUSEDFSA-N. The full InChI is InChI=1S/C20H27ClO5/c21-18-11-19(23)17(13-26-15-7-5-6-14(10-15)12-22)16(18)8-3-1-2-4-9-20(24)25/h1,3,5-7,10,16-19,22-23H,2,4,8-9,11-13H2,(H,24,25)/t16-,17-,18-,19-/m1/s1.
What are the key properties of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 382.88 g/mol, XLogP of 3.36, 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,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67527463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).