(4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione

C20H26O4 — CID 11551661

IUPAC(4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione
SMILESC=C1CC(=O)/C=C(/C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12
InChIInChI=1S/C20H26O4/c1-13-7-8-16-17(6-5-9-20(3,4)23)19(22)24-12-18(16)14(2)11-15(21)10-13/h5-6,9-10,16,18,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10-,17-6-/t16-,18+/m1/s1
InChIKeyRGTPNNMQGBLXOP-GGHWEJLBSA-N
MW330.42 g/mol
LogP3.28
Rot. Bonds2

About (4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione

(4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione (PubChem CID 11551661) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione.

Molecular Properties

Compound Name(4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione
PubChem CID11551661
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione
SMILESC=C1CC(=O)/C=C(/C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)C(=O)OC[C@@H]12
InChIInChI=1S/C20H26O4/c1-13-7-8-16-17(6-5-9-20(3,4)23)19(22)24-12-18(16)14(2)11-15(21)10-13/h5-6,9-10,16,18,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10-,17-6-/t16-,18+/m1/s1
InChIKeyRGTPNNMQGBLXOP-GGHWEJLBSA-N
XLogP3.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
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,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione?
The IUPAC name of (4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione (CID 11551661) is (4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione.
What is the SMILES notation for (4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione?
The canonical SMILES for (4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione is C=C1CC(=O)/C=C(/C)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,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione?
The InChIKey is RGTPNNMQGBLXOP-GGHWEJLBSA-N. The full InChI is InChI=1S/C20H26O4/c1-13-7-8-16-17(6-5-9-20(3,4)23)19(22)24-12-18(16)14(2)11-15(21)10-13/h5-6,9-10,16,18,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10-,17-6-/t16-,18+/m1/s1.
What are the key properties of (4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione?
(4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione has a molecular weight of 330.42 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,4aS,7Z,11aR)-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione is sourced from PubChem (CID 11551661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).