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

C22H32O5 — CID 44605893

IUPAC[(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[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)CO[C@H](O)[C@@H]12
InChIInChI=1S/C22H32O5/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/h6-7,10-11,18-21,24-25H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,17-7-/t18-,19+,20-,21-/m0/s1
InChIKeyHQARFHQMWNQSHT-IMYAWWAOSA-N
MW376.49 g/mol
LogP3.44
Rot. Bonds3

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

[(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate (PubChem CID 44605893) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate.

Molecular Properties

Compound Name[(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
PubChem CID44605893
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[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)CO[C@H](O)[C@@H]12
InChIInChI=1S/C22H32O5/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/h6-7,10-11,18-21,24-25H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,17-7-/t18-,19+,20-,21-/m0/s1
InChIKeyHQARFHQMWNQSHT-IMYAWWAOSA-N
XLogP3.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate?
The IUPAC name of [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate (CID 44605893) is [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate.
What is the SMILES notation for [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate?
The canonical SMILES for [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[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)CO[C@H](O)[C@@H]12.
What is the InChIKey of [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate?
The InChIKey is HQARFHQMWNQSHT-IMYAWWAOSA-N. The full InChI is InChI=1S/C22H32O5/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/h6-7,10-11,18-21,24-25H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,17-7-/t18-,19+,20-,21-/m0/s1.
What are the key properties of [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate?
[(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4E,4aS,7E,9R,11aR)-1-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate is sourced from PubChem (CID 44605893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).