5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid

C21H29ClO5 — CID 57319559

IUPAC5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCC(Cl)=CCC(C)[C@H](O)C=C[C@@H]1c2cc(CCCCC(=O)O)oc2C[C@H]1O
InChIInChI=1S/C21H29ClO5/c1-13(7-8-14(2)22)18(23)10-9-16-17-11-15(5-3-4-6-21(25)26)27-20(17)12-19(16)24/h8-11,13,16,18-19,23-24H,3-7,12H2,1-2H3,(H,25,26)/t13?,16-,18-,19-/m1/s1
InChIKeyDQCHGTHQJYUDMZ-SENCRUMESA-N
MW396.91 g/mol
LogP4.16
Rot. Bonds10

About 5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid

5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid (PubChem CID 57319559) has the molecular formula C21H29ClO5 and a molecular weight of 396.91 g/mol. Its IUPAC name is 5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid
PubChem CID57319559
Molecular FormulaC21H29ClO5
Molecular Weight396.91 g/mol
Exact Mass396.17
IUPAC Name5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid
SMILESCC(Cl)=CCC(C)[C@H](O)C=C[C@@H]1c2cc(CCCCC(=O)O)oc2C[C@H]1O
InChIInChI=1S/C21H29ClO5/c1-13(7-8-14(2)22)18(23)10-9-16-17-11-15(5-3-4-6-21(25)26)27-20(17)12-19(16)24/h8-11,13,16,18-19,23-24H,3-7,12H2,1-2H3,(H,25,26)/t13?,16-,18-,19-/m1/s1
InChIKeyDQCHGTHQJYUDMZ-SENCRUMESA-N
XLogP4.16
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.91
LogP ≤ 54.16
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'}

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Related Compounds

5-[(4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid;methanesulfonamide
CID 70486966
5-[(4R,5R)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]-N-methylsulfonylpentanamide
CID 70486968
7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57173168
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-propan-2-ylcyclopenten-1-yl]heptanoic acid
CID 57209627
7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57056073
7-[(5R)-2-acetyl-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57017903
7-[(4R,5R)-2-(fluoromethyl)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 18395396
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-pentylcyclopenten-1-yl]heptanoic acid
CID 57275456
5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid
CID 74083723
7-[(4R,5R)-2-cyclopropyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57163336
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate
CID 56608287
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
CID 22817093

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid?
The IUPAC name of 5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid (CID 57319559) is 5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid is CC(Cl)=CCC(C)[C@H](O)C=C[C@@H]1c2cc(CCCCC(=O)O)oc2C[C@H]1O.
What is the InChIKey of 5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid?
The InChIKey is DQCHGTHQJYUDMZ-SENCRUMESA-N. The full InChI is InChI=1S/C21H29ClO5/c1-13(7-8-14(2)22)18(23)10-9-16-17-11-15(5-3-4-6-21(25)26)27-20(17)12-19(16)24/h8-11,13,16,18-19,23-24H,3-7,12H2,1-2H3,(H,25,26)/t13?,16-,18-,19-/m1/s1.
What are the key properties of 5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid?
5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid has a molecular weight of 396.91 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5R)-4-[(3S)-7-chloro-3-hydroxy-4-methylocta-1,6-dienyl]-5-hydroxy-5,6-dihydro-4H-cyclopenta[b]furan-2-yl]pentanoic acid is sourced from PubChem (CID 57319559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).