[(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate

C22H28O5 — CID 6443353

IUPAC[(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C=CC(OC(C)=O)C1=COC(OC(C)=O)C2C(=C)CC/C=C(/C)CCC12
InChIInChI=1S/C22H28O5/c1-6-8-20(26-16(4)23)19-13-25-22(27-17(5)24)21-15(3)10-7-9-14(2)11-12-18(19)21/h8-9,13,18,20-22H,1,3,7,10-12H2,2,4-5H3/b14-9-
InChIKeyFTSIEZFCVAYBNU-ZROIWOOFSA-N
MW372.46 g/mol
LogP4.37
Rot. Bonds4

About [(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate

[(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (PubChem CID 6443353) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate.

Molecular Properties

Compound Name[(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
PubChem CID6443353
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C=CC(OC(C)=O)C1=COC(OC(C)=O)C2C(=C)CC/C=C(/C)CCC12
InChIInChI=1S/C22H28O5/c1-6-8-20(26-16(4)23)19-13-25-22(27-17(5)24)21-15(3)10-7-9-14(2)11-12-18(19)21/h8-9,13,18,20-22H,1,3,7,10-12H2,2,4-5H3/b14-9-
InChIKeyFTSIEZFCVAYBNU-ZROIWOOFSA-N
XLogP4.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The IUPAC name of [(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (CID 6443353) is [(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate.
What is the SMILES notation for [(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The canonical SMILES for [(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate is C=C=CC(OC(C)=O)C1=COC(OC(C)=O)C2C(=C)CC/C=C(/C)CCC12.
What is the InChIKey of [(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The InChIKey is FTSIEZFCVAYBNU-ZROIWOOFSA-N. The full InChI is InChI=1S/C22H28O5/c1-6-8-20(26-16(4)23)19-13-25-22(27-17(5)24)21-15(3)10-7-9-14(2)11-12-18(19)21/h8-9,13,18,20-22H,1,3,7,10-12H2,2,4-5H3/b14-9-.
What are the key properties of [(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
[(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate has a molecular weight of 372.46 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7Z)-4-(1-acetyloxybuta-2,3-dienyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate is sourced from PubChem (CID 6443353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).