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

C20H28O4 — CID 15764839

IUPAC(4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one
SMILESC=C1C/C=C\[C@@](C)(O)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12
InChIInChI=1S/C20H28O4/c1-14-7-5-11-20(4,23)12-9-15-16(8-6-10-19(2,3)22)18(21)24-13-17(14)15/h5-6,8,10-11,15,17,22-23H,1,7,9,12-13H2,2-4H3/b10-6+,11-5-,16-8-/t15-,17+,20-/m1/s1
InChIKeyBLNSXPSESOVHJK-UWQZEHDFSA-N
MW332.44 g/mol
LogP3.08
Rot. Bonds2

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

(4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one (PubChem CID 15764839) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one.

Molecular Properties

Compound Name(4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one
PubChem CID15764839
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one
SMILESC=C1C/C=C\[C@@](C)(O)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12
InChIInChI=1S/C20H28O4/c1-14-7-5-11-20(4,23)12-9-15-16(8-6-10-19(2,3)22)18(21)24-13-17(14)15/h5-6,8,10-11,15,17,22-23H,1,7,9,12-13H2,2-4H3/b10-6+,11-5-,16-8-/t15-,17+,20-/m1/s1
InChIKeyBLNSXPSESOVHJK-UWQZEHDFSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one?
The IUPAC name of (4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one (CID 15764839) is (4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one.
What is the SMILES notation for (4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one?
The canonical SMILES for (4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one is C=C1C/C=C\[C@@](C)(O)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12.
What is the InChIKey of (4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one?
The InChIKey is BLNSXPSESOVHJK-UWQZEHDFSA-N. The full InChI is InChI=1S/C20H28O4/c1-14-7-5-11-20(4,23)12-9-15-16(8-6-10-19(2,3)22)18(21)24-13-17(14)15/h5-6,8,10-11,15,17,22-23H,1,7,9,12-13H2,2-4H3/b10-6+,11-5-,16-8-/t15-,17+,20-/m1/s1.
What are the key properties of (4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one?
(4Z,4aS,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[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,7S,8Z,11aR)-7-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-3-one is sourced from PubChem (CID 15764839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).