5-[(1S,3S,4aS,7E,11aR)-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 162994304

IUPAC5-[(1S,3S,4aS,7E,11aR)-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]2C(=CC=CC(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+/m1/s1
InChIKeyFQSNNBZYQHKNDZ-PZVZPHMZSA-N
MW362.51 g/mol
LogP4.52
Rot. Bonds4

About 5-[(1S,3S,4aS,7E,11aR)-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

5-[(1S,3S,4aS,7E,11aR)-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 162994304) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 5-[(1S,3S,4aS,7E,11aR)-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 Name5-[(1S,3S,4aS,7E,11aR)-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 CID162994304
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name5-[(1S,3S,4aS,7E,11aR)-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]2C(=CC=CC(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+/m1/s1
InChIKeyFQSNNBZYQHKNDZ-PZVZPHMZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3S,4aS,7E,11aR)-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 5-[(1S,3S,4aS,7E,11aR)-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 162994304) is 5-[(1S,3S,4aS,7E,11aR)-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 5-[(1S,3S,4aS,7E,11aR)-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 5-[(1S,3S,4aS,7E,11aR)-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]2C(=CC=CC(C)(C)O)[C@@H](OC)O[C@H](OC)[C@@H]12.
What is the InChIKey of 5-[(1S,3S,4aS,7E,11aR)-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-PZVZPHMZSA-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+/m1/s1.
What are the key properties of 5-[(1S,3S,4aS,7E,11aR)-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?
5-[(1S,3S,4aS,7E,11aR)-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 5-[(1S,3S,4aS,7E,11aR)-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 162994304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).