[(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate

C22H36O5 — CID 163025248

IUPAC[(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate
SMILESC=C(C)[C@H](CC[C@@]1(C)CC/C(C)=C/[C@@H](OC(C)=O)C[C@](C)(O)[C@H]2C[C@@H]21)OO
InChIInChI=1S/C22H36O5/c1-14(2)20(27-25)8-10-21(5)9-7-15(3)11-17(26-16(4)23)13-22(6,24)19-12-18(19)21/h11,17-20,24-25H,1,7-10,12-13H2,2-6H3/b15-11+/t17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyFAXDRDJWQDFFGZ-MRFVPLDXSA-N
MW380.53 g/mol
LogP4.66
Rot. Bonds6

About [(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate

[(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate (PubChem CID 163025248) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate
PubChem CID163025248
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate
SMILESC=C(C)[C@H](CC[C@@]1(C)CC/C(C)=C/[C@@H](OC(C)=O)C[C@](C)(O)[C@H]2C[C@@H]21)OO
InChIInChI=1S/C22H36O5/c1-14(2)20(27-25)8-10-21(5)9-7-15(3)11-17(26-16(4)23)13-22(6,24)19-12-18(19)21/h11,17-20,24-25H,1,7-10,12-13H2,2-6H3/b15-11+/t17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyFAXDRDJWQDFFGZ-MRFVPLDXSA-N
XLogP4.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate with MolForge

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Related Compounds

(3S)-1-[(1R,2S)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol
CID 6575427
(3S)-1-[(1S,2R)-1,2,4-trimethylcyclohex-3-en-1-yl]pentan-3-ol
CID 7061313
[(1R)-3-prop-1-en-2-ylcyclopent-2-en-1-yl] acetate
CID 56590409
(3-methylcyclopent-2-en-1-yl) 2-methylprop-2-enoate
CID 90261977
[(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 162946239
[(3aR,6R,8R,9E,11aS)-10-methyl-3-methylidene-2,5-dioxospiro[3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6,2'-oxirane]-8-yl] acetate
CID 162673566
2,5-dimethyl-5-(4-methylpent-3-enyl)bicyclo[4.1.0]heptan-2-ol
CID 85361278
ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate
CID 168897177
[(1S)-3-(3-trimethylsilylprop-1-en-2-yl)cyclopent-2-en-1-yl] acetate
CID 10966588
[(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 44631233
3-hydroperoxy-2-methylhex-1-ene
CID 12949710
[(4S,6E,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162859492

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate?
The IUPAC name of [(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate (CID 163025248) is [(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate.
What is the SMILES notation for [(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate?
The canonical SMILES for [(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate is C=C(C)[C@H](CC[C@@]1(C)CC/C(C)=C/[C@@H](OC(C)=O)C[C@](C)(O)[C@H]2C[C@@H]21)OO.
What is the InChIKey of [(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate?
The InChIKey is FAXDRDJWQDFFGZ-MRFVPLDXSA-N. The full InChI is InChI=1S/C22H36O5/c1-14(2)20(27-25)8-10-21(5)9-7-15(3)11-17(26-16(4)23)13-22(6,24)19-12-18(19)21/h11,17-20,24-25H,1,7-10,12-13H2,2-6H3/b15-11+/t17-,18+,19+,20+,21-,22+/m1/s1.
What are the key properties of [(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate?
[(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate has a molecular weight of 380.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5E,9R,10S)-9-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate is sourced from PubChem (CID 163025248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).