(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid

C23H31ClO5 — CID 23651117

IUPAC(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cccc3c2CCCC3O)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C23H31ClO5/c24-19-13-21(26)18(15(19)7-3-1-2-4-12-23(27)28)14-29-22-11-6-8-16-17(22)9-5-10-20(16)25/h1,3,6,8,11,15,18-21,25-26H,2,4-5,7,9-10,12-14H2,(H,27,28)/b3-1-/t15-,18-,19-,20?,21-/m1/s1
InChIKeyWXLHWQRAQKSGDL-BDRFNUSVSA-N
MW422.95 g/mol
LogP4.24
Rot. Bonds9

About (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid (PubChem CID 23651117) has the molecular formula C23H31ClO5 and a molecular weight of 422.95 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid
PubChem CID23651117
Molecular FormulaC23H31ClO5
Molecular Weight422.95 g/mol
Exact Mass422.19
IUPAC Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cccc3c2CCCC3O)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C23H31ClO5/c24-19-13-21(26)18(15(19)7-3-1-2-4-12-23(27)28)14-29-22-11-6-8-16-17(22)9-5-10-20(16)25/h1,3,6,8,11,15,18-21,25-26H,2,4-5,7,9-10,12-14H2,(H,27,28)/b3-1-/t15-,18-,19-,20?,21-/m1/s1
InChIKeyWXLHWQRAQKSGDL-BDRFNUSVSA-N
XLogP4.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid (CID 23651117) is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cccc3c2CCCC3O)[C@H](O)C[C@H]1Cl.
What is the InChIKey of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is WXLHWQRAQKSGDL-BDRFNUSVSA-N. The full InChI is InChI=1S/C23H31ClO5/c24-19-13-21(26)18(15(19)7-3-1-2-4-12-23(27)28)14-29-22-11-6-8-16-17(22)9-5-10-20(16)25/h1,3,6,8,11,15,18-21,25-26H,2,4-5,7,9-10,12-14H2,(H,27,28)/b3-1-/t15-,18-,19-,20?,21-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 422.95 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 23651117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).