(1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one

C20H28O5 — CID 101067110

IUPAC(1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
SMILESC=C1C[C@@H](O)/C=C(/C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)O[C@H](O)[C@@H]12
InChIInChI=1S/C20H28O5/c1-12-7-8-15-16(6-5-9-20(3,4)24)18(22)25-19(23)17(15)13(2)11-14(21)10-12/h5-6,9-10,14-15,17,19,21,23-24H,2,7-8,11H2,1,3-4H3/b9-5+,12-10-,16-6+/t14-,15+,17-,19-/m0/s1
InChIKeyINXJPGIDXJDHJI-PIMOUXJBSA-N
MW348.44 g/mol
LogP2.39
Rot. Bonds2

About (1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one

(1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one (PubChem CID 101067110) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one.

Molecular Properties

Compound Name(1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
PubChem CID101067110
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
SMILESC=C1C[C@@H](O)/C=C(/C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)O[C@H](O)[C@@H]12
InChIInChI=1S/C20H28O5/c1-12-7-8-15-16(6-5-9-20(3,4)24)18(22)25-19(23)17(15)13(2)11-14(21)10-12/h5-6,9-10,14-15,17,19,21,23-24H,2,7-8,11H2,1,3-4H3/b9-5+,12-10-,16-6+/t14-,15+,17-,19-/m0/s1
InChIKeyINXJPGIDXJDHJI-PIMOUXJBSA-N
XLogP2.39
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one?
The IUPAC name of (1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one (CID 101067110) is (1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one.
What is the SMILES notation for (1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one?
The canonical SMILES for (1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one is C=C1C[C@@H](O)/C=C(/C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)C(=O)O[C@H](O)[C@@H]12.
What is the InChIKey of (1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one?
The InChIKey is INXJPGIDXJDHJI-PIMOUXJBSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-7-8-15-16(6-5-9-20(3,4)24)18(22)25-19(23)17(15)13(2)11-14(21)10-12/h5-6,9-10,14-15,17,19,21,23-24H,2,7-8,11H2,1,3-4H3/b9-5+,12-10-,16-6+/t14-,15+,17-,19-/m0/s1.
What are the key properties of (1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one?
(1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one has a molecular weight of 348.44 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,4aS,7Z,9R,11aR)-1,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one is sourced from PubChem (CID 101067110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).