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

C20H28O4 — CID 11056679

IUPAC(4Z,4aS,8S,11aR)-8-hydroxy-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)CC[C@@H]1O
InChIInChI=1S/C20H28O4/c1-13-8-10-18(21)14(2)7-9-15-16(6-5-11-20(3,4)23)19(22)24-12-17(13)15/h5-6,11,15,17-18,21,23H,1-2,7-10,12H2,3-4H3/b11-5+,16-6-/t15-,17+,18+/m1/s1
InChIKeyDKAXGACCDFMXHY-ZZCQCBSDSA-N
MW332.44 g/mol
LogP3.08
Rot. Bonds2

About (4Z,4aS,8S,11aR)-8-hydroxy-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,8S,11aR)-8-hydroxy-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 11056679) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4Z,4aS,8S,11aR)-8-hydroxy-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,8S,11aR)-8-hydroxy-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 CID11056679
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4Z,4aS,8S,11aR)-8-hydroxy-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)CC[C@@H]1O
InChIInChI=1S/C20H28O4/c1-13-8-10-18(21)14(2)7-9-15-16(6-5-11-20(3,4)23)19(22)24-12-17(13)15/h5-6,11,15,17-18,21,23H,1-2,7-10,12H2,3-4H3/b11-5+,16-6-/t15-,17+,18+/m1/s1
InChIKeyDKAXGACCDFMXHY-ZZCQCBSDSA-N
XLogP3.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z,4aS,8S,11aR)-8-hydroxy-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,8S,11aR)-8-hydroxy-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,8S,11aR)-8-hydroxy-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 11056679) is (4Z,4aS,8S,11aR)-8-hydroxy-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,8S,11aR)-8-hydroxy-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,8S,11aR)-8-hydroxy-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)CC[C@@H]1O.
What is the InChIKey of (4Z,4aS,8S,11aR)-8-hydroxy-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 DKAXGACCDFMXHY-ZZCQCBSDSA-N. The full InChI is InChI=1S/C20H28O4/c1-13-8-10-18(21)14(2)7-9-15-16(6-5-11-20(3,4)23)19(22)24-12-17(13)15/h5-6,11,15,17-18,21,23H,1-2,7-10,12H2,3-4H3/b11-5+,16-6-/t15-,17+,18+/m1/s1.
What are the key properties of (4Z,4aS,8S,11aR)-8-hydroxy-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,8S,11aR)-8-hydroxy-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 332.44 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,4aS,8S,11aR)-8-hydroxy-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 11056679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).