(3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one

C20H32O3 — CID 46888281

IUPAC(3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one
SMILESC/C1=C/C[C@]2(C)CC(=O)C(C(C)C)[C@H]2C/C=C(\C)[C@H](OO)CC1
InChIInChI=1S/C20H32O3/c1-13(2)19-16-8-7-15(4)18(23-22)9-6-14(3)10-11-20(16,5)12-17(19)21/h7,10,13,16,18-19,22H,6,8-9,11-12H2,1-5H3/b14-10-,15-7+/t16-,18-,19?,20-/m1/s1
InChIKeyCPQCREOKZWJGEH-HYXVUGABSA-N
MW320.47 g/mol
LogP5.18
Rot. Bonds2

About (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one

(3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one (PubChem CID 46888281) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one.

Molecular Properties

Compound Name(3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one
PubChem CID46888281
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one
SMILESC/C1=C/C[C@]2(C)CC(=O)C(C(C)C)[C@H]2C/C=C(\C)[C@H](OO)CC1
InChIInChI=1S/C20H32O3/c1-13(2)19-16-8-7-15(4)18(23-22)9-6-14(3)10-11-20(16,5)12-17(19)21/h7,10,13,16,18-19,22H,6,8-9,11-12H2,1-5H3/b14-10-,15-7+/t16-,18-,19?,20-/m1/s1
InChIKeyCPQCREOKZWJGEH-HYXVUGABSA-N
XLogP5.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one with MolForge

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Related Compounds

3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione
CID 72740040
(3aS,5E,9Z,12aR)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
CID 22297663
(1S,2E,5S,6S,9R,11E)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,15-triene
CID 162422405
3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione
CID 70209861
(3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one
CID 95565198
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884
(5Z,9Z)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
CID 6518491
6,10,10-trimethylbicyclo[7.2.0]undec-5-en-2-one
CID 4033896
(5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-11-ol
CID 164666008
[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
CID 163185387
(1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one
CID 132991397
[(3S,3aS,6E,9R,10E,12aR)-6,10,12a-trimethyl-1-oxo-3-prop-1-en-2-yl-2,3,3a,4,5,8,9,12-octahydrocyclopenta[11]annulen-9-yl] acetate
CID 70675884

Frequently Asked Questions

What is the IUPAC name of (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one?
The IUPAC name of (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one (CID 46888281) is (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one.
What is the SMILES notation for (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one?
The canonical SMILES for (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one is C/C1=C/C[C@]2(C)CC(=O)C(C(C)C)[C@H]2C/C=C(\C)[C@H](OO)CC1.
What is the InChIKey of (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one?
The InChIKey is CPQCREOKZWJGEH-HYXVUGABSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)19-16-8-7-15(4)18(23-22)9-6-14(3)10-11-20(16,5)12-17(19)21/h7,10,13,16,18-19,22H,6,8-9,11-12H2,1-5H3/b14-10-,15-7+/t16-,18-,19?,20-/m1/s1.
What are the key properties of (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one?
(3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one has a molecular weight of 320.47 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one is sourced from PubChem (CID 46888281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).