(4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde

C20H28O4 — CID 11493679

IUPAC(4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde
SMILESC=C1CC[C@@](C)(C=O)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O4/c1-14-7-10-20(4,13-21)11-8-16-15(6-5-9-19(2,3)23)12-24-18(22)17(14)16/h5-6,9,13,16-17,23H,1,7-8,10-12H2,2-4H3/b9-5+,15-6-/t16-,17+,20-/m1/s1
InChIKeyUDXXPMHZVKAWCF-IERAJXIUSA-N
MW332.44 g/mol
LogP3.36
Rot. Bonds3

About (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde

(4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde (PubChem CID 11493679) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde.

Molecular Properties

Compound Name(4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde
PubChem CID11493679
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde
SMILESC=C1CC[C@@](C)(C=O)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O4/c1-14-7-10-20(4,13-21)11-8-16-15(6-5-9-19(2,3)23)12-24-18(22)17(14)16/h5-6,9,13,16-17,23H,1,7-8,10-12H2,2-4H3/b9-5+,15-6-/t16-,17+,20-/m1/s1
InChIKeyUDXXPMHZVKAWCF-IERAJXIUSA-N
XLogP3.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde?
The IUPAC name of (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde (CID 11493679) is (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde.
What is the SMILES notation for (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde?
The canonical SMILES for (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde is C=C1CC[C@@](C)(C=O)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12.
What is the InChIKey of (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde?
The InChIKey is UDXXPMHZVKAWCF-IERAJXIUSA-N. The full InChI is InChI=1S/C20H28O4/c1-14-7-10-20(4,13-21)11-8-16-15(6-5-9-19(2,3)23)12-24-18(22)17(14)16/h5-6,9,13,16-17,23H,1,7-8,10-12H2,2-4H3/b9-5+,15-6-/t16-,17+,20-/m1/s1.
What are the key properties of (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde?
(4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde has a molecular weight of 332.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,4aS,7S,10aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-10-methylidene-1-oxo-4a,5,6,8,9,10a-hexahydrocycloocta[c]pyran-7-carbaldehyde is sourced from PubChem (CID 11493679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).