(4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one

C20H28O5 — CID 11110845

IUPAC(4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one
SMILESC=C1CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@H]2C(=C)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H28O5/c1-12-7-8-14-15(6-5-9-20(3,4)24)19(23)25-11-16(14)13(2)10-17(21)18(12)22/h5-6,9,14,16-18,21-22,24H,1-2,7-8,10-11H2,3-4H3/b9-5+,15-6-/t14-,16+,17-,18-/m1/s1
InChIKeyDFVRPHGROBFFBS-KORXDNNLSA-N
MW348.44 g/mol
LogP2.05
Rot. Bonds2

About (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one

(4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one (PubChem CID 11110845) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one.

Molecular Properties

Compound Name(4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one
PubChem CID11110845
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one
SMILESC=C1CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@H]2C(=C)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H28O5/c1-12-7-8-14-15(6-5-9-20(3,4)24)19(23)25-11-16(14)13(2)10-17(21)18(12)22/h5-6,9,14,16-18,21-22,24H,1-2,7-8,10-11H2,3-4H3/b9-5+,15-6-/t14-,16+,17-,18-/m1/s1
InChIKeyDFVRPHGROBFFBS-KORXDNNLSA-N
XLogP2.05
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 ≤ 52.05
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 (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The IUPAC name of (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one (CID 11110845) is (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one.
What is the SMILES notation for (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The canonical SMILES for (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one is C=C1CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@H]2C(=C)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The InChIKey is DFVRPHGROBFFBS-KORXDNNLSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-7-8-14-15(6-5-9-20(3,4)24)19(23)25-11-16(14)13(2)10-17(21)18(12)22/h5-6,9,14,16-18,21-22,24H,1-2,7-8,10-11H2,3-4H3/b9-5+,15-6-/t14-,16+,17-,18-/m1/s1.
What are the key properties of (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one?
(4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one has a molecular weight of 348.44 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,4aS,8R,9R,11aR)-8,9-dihydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-3-one is sourced from PubChem (CID 11110845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).