(E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol

C22H34O4 — CID 177391030

IUPAC(E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol
SMILESC=C1CC/C=C(\C)CC[C@H]2/C(=C/C=C/C(C)(C)O)[C@H](OC)O[C@@H](OC)[C@H]12
InChIInChI=1S/C22H34O4/c1-15-9-7-10-16(2)19-17(13-12-15)18(11-8-14-22(3,4)23)20(24-5)26-21(19)25-6/h8-9,11,14,17,19-21,23H,2,7,10,12-13H2,1,3-6H3/b14-8+,15-9+,18-11-/t17-,19+,20+,21+/m0/s1
InChIKeyFQSNNBZYQHKNDZ-KNLKXEMASA-N
MW362.51 g/mol
LogP4.52
Rot. Bonds4

About (E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol

(E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol (PubChem CID 177391030) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol.

Molecular Properties

Compound Name(E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol
PubChem CID177391030
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol
SMILESC=C1CC/C=C(\C)CC[C@H]2/C(=C/C=C/C(C)(C)O)[C@H](OC)O[C@@H](OC)[C@H]12
InChIInChI=1S/C22H34O4/c1-15-9-7-10-16(2)19-17(13-12-15)18(11-8-14-22(3,4)23)20(24-5)26-21(19)25-6/h8-9,11,14,17,19-21,23H,2,7,10,12-13H2,1,3-6H3/b14-8+,15-9+,18-11-/t17-,19+,20+,21+/m0/s1
InChIKeyFQSNNBZYQHKNDZ-KNLKXEMASA-N
XLogP4.52
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol?
The IUPAC name of (E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol (CID 177391030) is (E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol.
What is the SMILES notation for (E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol?
The canonical SMILES for (E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol is C=C1CC/C=C(\C)CC[C@H]2/C(=C/C=C/C(C)(C)O)[C@H](OC)O[C@@H](OC)[C@H]12.
What is the InChIKey of (E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol?
The InChIKey is FQSNNBZYQHKNDZ-KNLKXEMASA-N. The full InChI is InChI=1S/C22H34O4/c1-15-9-7-10-16(2)19-17(13-12-15)18(11-8-14-22(3,4)23)20(24-5)26-21(19)25-6/h8-9,11,14,17,19-21,23H,2,7,10,12-13H2,1,3-6H3/b14-8+,15-9+,18-11-/t17-,19+,20+,21+/m0/s1.
What are the key properties of (E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol?
(E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol has a molecular weight of 362.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol is sourced from PubChem (CID 177391030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).