[(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate

C22H30O4 — CID 163012402

IUPAC[(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate
SMILESCC(=O)O/C=C1/C=C\C=C(\C)C[C@@H]2OC(=O)[C@H]1[C@H]2[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H30O4/c1-14(2)8-6-10-16(4)20-19-12-15(3)9-7-11-18(13-25-17(5)23)21(20)22(24)26-19/h7-9,11,13,16,19-21H,6,10,12H2,1-5H3/b11-7-,15-9-,18-13-/t16-,19-,20-,21+/m0/s1
InChIKeyPUSGGIDEGQFCFM-AYXJAAQOSA-N
MW358.48 g/mol
LogP4.88
Rot. Bonds5

About [(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate

[(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate (PubChem CID 163012402) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate.

Molecular Properties

Compound Name[(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate
PubChem CID163012402
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate
SMILESCC(=O)O/C=C1/C=C\C=C(\C)C[C@@H]2OC(=O)[C@H]1[C@H]2[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H30O4/c1-14(2)8-6-10-16(4)20-19-12-15(3)9-7-11-18(13-25-17(5)23)21(20)22(24)26-19/h7-9,11,13,16,19-21H,6,10,12H2,1-5H3/b11-7-,15-9-,18-13-/t16-,19-,20-,21+/m0/s1
InChIKeyPUSGGIDEGQFCFM-AYXJAAQOSA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate with MolForge

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Related Compounds

Cnidilide
CID 160710
11beta,13-Dihydroxanthatin (10)
CID 122182542
(3S,3aR,7S,8aS)-3,7-dimethyl-6-[(E)-3-oxobut-1-enyl]-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 11379652
Dilopholide
CID 44584504
Oxopelenolide a
CID 12304831
(3R,3aR,5E,9E,11aS)-3,6,10-Trimethyl-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one
CID 91694425
methyl 2-[(3S,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-yl]acetate
CID 122182498
(3S,3aR,9aS,9bS)-3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 11117923
3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 14355827
(1R,3aR,5R,9aR)-1,5,8-trimethyl-3a,4,5,9a-tetrahydro-1H-azuleno[6,5-b]furan-2-one
CID 14414282
(3R,3aR,6E,10R,11aR)-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
CID 163003863
(3R,3aS,6E,10R,11aR)-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
CID 163003865

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate?
The IUPAC name of [(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate (CID 163012402) is [(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate.
What is the SMILES notation for [(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate?
The canonical SMILES for [(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate is CC(=O)O/C=C1/C=C\C=C(\C)C[C@@H]2OC(=O)[C@H]1[C@H]2[C@@H](C)CCC=C(C)C.
What is the InChIKey of [(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate?
The InChIKey is PUSGGIDEGQFCFM-AYXJAAQOSA-N. The full InChI is InChI=1S/C22H30O4/c1-14(2)8-6-10-16(4)20-19-12-15(3)9-7-11-18(13-25-17(5)23)21(20)22(24)26-19/h7-9,11,13,16,19-21H,6,10,12H2,1-5H3/b11-7-,15-9-,18-13-/t16-,19-,20-,21+/m0/s1.
What are the key properties of [(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate?
[(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1S,3Z,5E,8S,11R)-6-methyl-11-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undeca-3,5-dien-2-ylidene]methyl] acetate is sourced from PubChem (CID 163012402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).