2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid

C15H24O5 — CID 163110639

IUPAC2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid
SMILESCCCCC(OC)[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C15H24O5/c1-5-6-7-12(20-4)15(19)10(3)9(2)14(18)11(15)8-13(16)17/h11-12,19H,5-8H2,1-4H3,(H,16,17)/t11-,12?,15-/m0/s1
InChIKeyKXYXPXAOQHIJFC-BQELKBSMSA-N
MW284.35 g/mol
LogP1.93
Rot. Bonds7

About 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid

2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid (PubChem CID 163110639) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid
PubChem CID163110639
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid
SMILESCCCCC(OC)[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C15H24O5/c1-5-6-7-12(20-4)15(19)10(3)9(2)14(18)11(15)8-13(16)17/h11-12,19H,5-8H2,1-4H3,(H,16,17)/t11-,12?,15-/m0/s1
InChIKeyKXYXPXAOQHIJFC-BQELKBSMSA-N
XLogP1.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid with MolForge

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Related Compounds

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CID 122177321
(3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
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Blumeaene L
CID 52936971
[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
CID 76764466
(3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 102027676
9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 13818989
(3R,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 13818988
[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate
CID 14021360
(3S,3aS,6R,6aS,9aS,9bS)-6,9a-dihydroxy-3,6,9-trimethyl-3,3a,4,5,6a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 57337505
(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-4-[(2-methylpropan-2-yl)oxy]-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 162816887
[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 2-methylbutanoate
CID 162958405

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid (CID 163110639) is 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid is CCCCC(OC)[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid?
The InChIKey is KXYXPXAOQHIJFC-BQELKBSMSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-6-7-12(20-4)15(19)10(3)9(2)14(18)11(15)8-13(16)17/h11-12,19H,5-8H2,1-4H3,(H,16,17)/t11-,12?,15-/m0/s1.
What are the key properties of 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid?
2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid has a molecular weight of 284.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetic acid is sourced from PubChem (CID 163110639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).