[(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate

C22H32O4 — CID 15747913

IUPAC[(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@@]1(O)CC[C@@H](/C(C)=C\CC=C(C)C)[C@H]1[C@H]1C(=O)C=C[C@H]1C
InChIInChI=1S/C22H32O4/c1-14(2)7-6-8-15(3)18-11-12-22(25,13-26-17(5)23)21(18)20-16(4)9-10-19(20)24/h7-10,16,18,20-21,25H,6,11-13H2,1-5H3/b15-8-/t16-,18+,20-,21+,22+/m1/s1
InChIKeyOXJCRLPBDYVRRB-FOELDNEQSA-N
MW360.49 g/mol
LogP4.00
Rot. Bonds6

About [(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate

[(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate (PubChem CID 15747913) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate
PubChem CID15747913
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@@]1(O)CC[C@@H](/C(C)=C\CC=C(C)C)[C@H]1[C@H]1C(=O)C=C[C@H]1C
InChIInChI=1S/C22H32O4/c1-14(2)7-6-8-15(3)18-11-12-22(25,13-26-17(5)23)21(18)20-16(4)9-10-19(20)24/h7-10,16,18,20-21,25H,6,11-13H2,1-5H3/b15-8-/t16-,18+,20-,21+,22+/m1/s1
InChIKeyOXJCRLPBDYVRRB-FOELDNEQSA-N
XLogP4.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R,5S)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-5-[(1R,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentene-1-carboxylate
CID 23426852
[(1S,2S,3R)-3-[(2E,4E)-6-hydroperoxy-6-methylhepta-2,4-dien-2-yl]-1-hydroxy-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl] acetate
CID 162955712
[(1S,2R)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate
CID 10397526
[1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate
CID 162964587
[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
CID 10945854
(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
CID 130146422
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
[(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate
CID 11799805
5-hydroxy-7-methoxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
CID 155813944
(7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate
CID 561029
[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate
CID 11031609
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate?
The IUPAC name of [(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate (CID 15747913) is [(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate?
The canonical SMILES for [(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate is CC(=O)OC[C@@]1(O)CC[C@@H](/C(C)=C\CC=C(C)C)[C@H]1[C@H]1C(=O)C=C[C@H]1C.
What is the InChIKey of [(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate?
The InChIKey is OXJCRLPBDYVRRB-FOELDNEQSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(2)7-6-8-15(3)18-11-12-22(25,13-26-17(5)23)21(18)20-16(4)9-10-19(20)24/h7-10,16,18,20-21,25H,6,11-13H2,1-5H3/b15-8-/t16-,18+,20-,21+,22+/m1/s1.
What are the key properties of [(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate?
[(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate has a molecular weight of 360.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate is sourced from PubChem (CID 15747913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).