[(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate

C22H30O5 — CID 163185941

IUPAC[(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12
InChIInChI=1S/C22H30O5/c1-14-8-9-19-17(7-6-10-22(4,5)25)13-26-21(24)20(19)15(2)12-18(11-14)27-16(3)23/h6-7,10-11,18-20,25H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,17-7-/t18-,19-,20-/m0/s1
InChIKeyZUQJUGRXEIEPKA-ADBCEHSOSA-N
MW374.48 g/mol
LogP3.65
Rot. Bonds3

About [(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate

[(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate (PubChem CID 163185941) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate.

Molecular Properties

Compound Name[(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate
PubChem CID163185941
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12
InChIInChI=1S/C22H30O5/c1-14-8-9-19-17(7-6-10-22(4,5)25)13-26-21(24)20(19)15(2)12-18(11-14)27-16(3)23/h6-7,10-11,18-20,25H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,17-7-/t18-,19-,20-/m0/s1
InChIKeyZUQJUGRXEIEPKA-ADBCEHSOSA-N
XLogP3.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate with MolForge

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Related Compounds

methyl (1R,2S,5E)-2-[(2Z,4E)-1-acetyloxy-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-5-methyl-9-methylidenecyclonon-5-ene-1-carboxylate
CID 23655344
Xeniolide-F
CID 11056679
9-Hydroxyxeniolide-F
CID 11110845
umbellacins C
CID 11493680
(1S,4S,6S,10R,14Z)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
CID 11631337
(1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid
CID 71770417
3'alpha-Isopravastatin
CID 157787
[(4S,5E,7S,10R,13R)-4,7-dihydroxy-7-methyl-11-methylidene-15-oxo-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-10-yl] acetate
CID 56834492
9-Deoxyxeniolide A
CID 10018673
(4E,4aS,11aR)-8-hydroperoxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-5,6,8,9,10,11a-hexahydro-4aH-cyclonona[c]pyran-1-one
CID 10247161
Acalycixeniolide J
CID 10313836
(1S,4S,6S,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
CID 11313572

Frequently Asked Questions

What is the IUPAC name of [(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate?
The IUPAC name of [(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate (CID 163185941) is [(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate.
What is the SMILES notation for [(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate?
The canonical SMILES for [(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate is C=C1C[C@@H](OC(C)=O)/C=C(\C)CC[C@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12.
What is the InChIKey of [(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate?
The InChIKey is ZUQJUGRXEIEPKA-ADBCEHSOSA-N. The full InChI is InChI=1S/C22H30O5/c1-14-8-9-19-17(7-6-10-22(4,5)25)13-26-21(24)20(19)15(2)12-18(11-14)27-16(3)23/h6-7,10-11,18-20,25H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,17-7-/t18-,19-,20-/m0/s1.
What are the key properties of [(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate?
[(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate has a molecular weight of 374.48 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,4aR,7E,9R,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1-oxo-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-9-yl] acetate is sourced from PubChem (CID 163185941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).