7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C23H40O7 — CID 54154423

IUPAC7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)C(OC)OC
InChIInChI=1S/C23H40O7/c1-4-5-14-23(28,22(29-2)30-3)15-10-12-18-17(19(24)16-20(18)25)11-8-6-7-9-13-21(26)27/h10,12,17-18,20,22,25,28H,4-9,11,13-16H2,1-3H3,(H,26,27)/t17-,18-,20-,23?/m1/s1
InChIKeyOKABKCPEWMLQNJ-KLIPWLBKSA-N
MW428.57 g/mol
LogP3.46
Rot. Bonds16

About 7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 54154423) has the molecular formula C23H40O7 and a molecular weight of 428.57 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID54154423
Molecular FormulaC23H40O7
Molecular Weight428.57 g/mol
Exact Mass428.28
IUPAC Name7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)C(OC)OC
InChIInChI=1S/C23H40O7/c1-4-5-14-23(28,22(29-2)30-3)15-10-12-18-17(19(24)16-20(18)25)11-8-6-7-9-13-21(26)27/h10,12,17-18,20,22,25,28H,4-9,11,13-16H2,1-3H3,(H,26,27)/t17-,18-,20-,23?/m1/s1
InChIKeyOKABKCPEWMLQNJ-KLIPWLBKSA-N
XLogP3.46
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
7-[(1R,2R,3R)-2-(4-ethynyl-4-hydroxyhept-1-enyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 54285019
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
7-[(1R,2R)-3-hydroxy-2-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 57309465
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283058
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
CID 67856180

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 54154423) is 7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is CCCCC(O)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)C(OC)OC.
What is the InChIKey of 7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is OKABKCPEWMLQNJ-KLIPWLBKSA-N. The full InChI is InChI=1S/C23H40O7/c1-4-5-14-23(28,22(29-2)30-3)15-10-12-18-17(19(24)16-20(18)25)11-8-6-7-9-13-21(26)27/h10,12,17-18,20,22,25,28H,4-9,11,13-16H2,1-3H3,(H,26,27)/t17-,18-,20-,23?/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 428.57 g/mol, XLogP of 3.46, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[4-(dimethoxymethyl)-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 54154423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).