(4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one

C20H28O3 — CID 162870724

IUPAC(4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
SMILESC=C1CC/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O3/c1-14-7-5-8-15(2)18-17(11-10-14)16(13-23-19(18)21)9-6-12-20(3,4)22/h6-7,9,12,17-18,22H,2,5,8,10-11,13H2,1,3-4H3/b12-6+,14-7+,16-9-/t17-,18+/m1/s1
InChIKeySAIKKQLCXTYHIM-XEDSIKSMSA-N
MW316.44 g/mol
LogP4.11
Rot. Bonds2

About (4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one

(4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one (PubChem CID 162870724) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one.

Molecular Properties

Compound Name(4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
PubChem CID162870724
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
SMILESC=C1CC/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O3/c1-14-7-5-8-15(2)18-17(11-10-14)16(13-23-19(18)21)9-6-12-20(3,4)22/h6-7,9,12,17-18,22H,2,5,8,10-11,13H2,1,3-4H3/b12-6+,14-7+,16-9-/t17-,18+/m1/s1
InChIKeySAIKKQLCXTYHIM-XEDSIKSMSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
The IUPAC name of (4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one (CID 162870724) is (4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one.
What is the SMILES notation for (4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
The canonical SMILES for (4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one is C=C1CC/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)(C)O)COC(=O)[C@@H]12.
What is the InChIKey of (4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
The InChIKey is SAIKKQLCXTYHIM-XEDSIKSMSA-N. The full InChI is InChI=1S/C20H28O3/c1-14-7-5-8-15(2)18-17(11-10-14)16(13-23-19(18)21)9-6-12-20(3,4)22/h6-7,9,12,17-18,22H,2,5,8,10-11,13H2,1,3-4H3/b12-6+,14-7+,16-9-/t17-,18+/m1/s1.
What are the key properties of (4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one?
(4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one has a molecular weight of 316.44 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,4aS,7E,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one is sourced from PubChem (CID 162870724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).