7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid

C21H30O5 — CID 54574905

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid
SMILESCC1(C(O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CC#CCCCC(=O)O)CCC1
InChIInChI=1S/C21H30O5/c1-21(12-7-13-21)19(24)10-6-9-16-15(17(22)14-18(16)23)8-4-2-3-5-11-20(25)26/h6,9,15-16,18-19,23-24H,3,5,7-8,10-14H2,1H3,(H,25,26)/b9-6+/t15-,16-,18-,19?/m1/s1
InChIKeyZZWVEBKWAXCXTC-CJZGDXIESA-N
MW362.47 g/mol
LogP2.70
Rot. Bonds8

About 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid

7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid (PubChem CID 54574905) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid
PubChem CID54574905
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid
SMILESCC1(C(O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CC#CCCCC(=O)O)CCC1
InChIInChI=1S/C21H30O5/c1-21(12-7-13-21)19(24)10-6-9-16-15(17(22)14-18(16)23)8-4-2-3-5-11-20(25)26/h6,9,15-16,18-19,23-24H,3,5,7-8,10-14H2,1H3,(H,25,26)/b9-6+/t15-,16-,18-,19?/m1/s1
InChIKeyZZWVEBKWAXCXTC-CJZGDXIESA-N
XLogP2.70
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 54394928
(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659
7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70141804
(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70272225
(Z)-7-[(1R,2R,3R)-2-[(E)-4-(1-but-2-ynylcyclobutyl)but-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 163605844
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
CID 22806598
4-[2-[(1R,2R)-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-3-methoxy-5-oxocyclopentyl]ethyl]benzoic acid
CID 59962765
7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid
CID 11661261
4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid
CID 91270743
5-[(1R,2S,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]pentanoic acid
CID 171116212
7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid
CID 14445792

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid?
The IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid (CID 54574905) is 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid is CC1(C(O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CC#CCCCC(=O)O)CCC1.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid?
The InChIKey is ZZWVEBKWAXCXTC-CJZGDXIESA-N. The full InChI is InChI=1S/C21H30O5/c1-21(12-7-13-21)19(24)10-6-9-16-15(17(22)14-18(16)23)8-4-2-3-5-11-20(25)26/h6,9,15-16,18-19,23-24H,3,5,7-8,10-14H2,1H3,(H,25,26)/b9-6+/t15-,16-,18-,19?/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid?
7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-ynoic acid is sourced from PubChem (CID 54574905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).