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

C22H30O4 — CID 163191430

IUPAC[(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate
SMILESC=C(C)[C@H](C/C=C1/C(=O)OC[C@H]2C(=C)CC/C=C(/C)CC[C@H]12)OC(C)=O
InChIInChI=1S/C22H30O4/c1-14(2)21(26-17(5)23)12-11-19-18-10-9-15(3)7-6-8-16(4)20(18)13-25-22(19)24/h7,11,18,20-21H,1,4,6,8-10,12-13H2,2-3,5H3/b15-7-,19-11+/t18-,20+,21+/m1/s1
InChIKeyZQNYFJWSDUYQGB-RZCYODNASA-N
MW358.48 g/mol
LogP4.68
Rot. Bonds4

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

[(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate (PubChem CID 163191430) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate
PubChem CID163191430
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate
SMILESC=C(C)[C@H](C/C=C1/C(=O)OC[C@H]2C(=C)CC/C=C(/C)CC[C@H]12)OC(C)=O
InChIInChI=1S/C22H30O4/c1-14(2)21(26-17(5)23)12-11-19-18-10-9-15(3)7-6-8-16(4)20(18)13-25-22(19)24/h7,11,18,20-21H,1,4,6,8-10,12-13H2,2-3,5H3/b15-7-,19-11+/t18-,20+,21+/m1/s1
InChIKeyZQNYFJWSDUYQGB-RZCYODNASA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate?
The IUPAC name of [(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate (CID 163191430) is [(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate?
The canonical SMILES for [(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate is C=C(C)[C@H](C/C=C1/C(=O)OC[C@H]2C(=C)CC/C=C(/C)CC[C@H]12)OC(C)=O.
What is the InChIKey of [(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate?
The InChIKey is ZQNYFJWSDUYQGB-RZCYODNASA-N. The full InChI is InChI=1S/C22H30O4/c1-14(2)21(26-17(5)23)12-11-19-18-10-9-15(3)7-6-8-16(4)20(18)13-25-22(19)24/h7,11,18,20-21H,1,4,6,8-10,12-13H2,2-3,5H3/b15-7-,19-11+/t18-,20+,21+/m1/s1.
What are the key properties of [(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate?
[(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5E)-5-[(4aS,7Z,11aR)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-1-en-3-yl] acetate is sourced from PubChem (CID 163191430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).