[(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

C21H30O6 — CID 162955712

IUPAC[(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
SMILESCC(=O)O[C@@]1(O)CC[C@@H](/C(C)=C/C=C/C(C)(C)OO)[C@H]1[C@H]1C(=O)C=C[C@H]1C
InChIInChI=1S/C21H30O6/c1-13(7-6-11-20(4,5)27-25)16-10-12-21(24,26-15(3)22)19(16)18-14(2)8-9-17(18)23/h6-9,11,14,16,18-19,24-25H,10,12H2,1-5H3/b11-6+,13-7+/t14-,16+,18-,19+,21+/m1/s1
InChIKeySMHGBAYGYMMHKI-PAWGUKEYSA-N
MW378.47 g/mol
LogP3.43
Rot. Bonds6

About [(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

[(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 (PubChem CID 162955712) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162955712
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[(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
SMILESCC(=O)O[C@@]1(O)CC[C@@H](/C(C)=C/C=C/C(C)(C)OO)[C@H]1[C@H]1C(=O)C=C[C@H]1C
InChIInChI=1S/C21H30O6/c1-13(7-6-11-20(4,5)27-25)16-10-12-21(24,26-15(3)22)19(16)18-14(2)8-9-17(18)23/h6-9,11,14,16,18-19,24-25H,10,12H2,1-5H3/b11-6+,13-7+/t14-,16+,18-,19+,21+/m1/s1
InChIKeySMHGBAYGYMMHKI-PAWGUKEYSA-N
XLogP3.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(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
(3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 10829392
[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146173259
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
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-7-phenylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146191415
[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E)-6,6-dimethyl-7-[(2R,3R)-3-[(2R,3S)-3-methylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 88973836
(1-tert-butylcyclopentyl) acetate
CID 58430277
1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 73189550
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-methyl-8-phenylocta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146188409
[(1R,5R)-4-oxo-1-bicyclo[3.2.0]hept-6-enyl] acetate
CID 14221313
2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 21043305
(2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol
CID 163004117

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@]1(O)CC[C@@H](/C(C)=C/C=C/C(C)(C)OO)[C@H]1[C@H]1C(=O)C=C[C@H]1C.
What is the InChIKey of [(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?
The InChIKey is SMHGBAYGYMMHKI-PAWGUKEYSA-N. The full InChI is InChI=1S/C21H30O6/c1-13(7-6-11-20(4,5)27-25)16-10-12-21(24,26-15(3)22)19(16)18-14(2)8-9-17(18)23/h6-9,11,14,16,18-19,24-25H,10,12H2,1-5H3/b11-6+,13-7+/t14-,16+,18-,19+,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162955712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).