[(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate

C24H32O6 — CID 90148028

IUPAC[(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate
SMILESCC(=O)O/C=C1\CCC/C(C)=C\C[C@@H]2C(C(=O)CC=C(C)C)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H32O6/c1-15(2)9-12-22(27)21-14-29-24(30-18(5)26)23-19(13-28-17(4)25)8-6-7-16(3)10-11-20(21)23/h9-10,13-14,20,23-24H,6-8,11-12H2,1-5H3/b16-10-,19-13+/t20-,23+,24-/m1/s1
InChIKeyCMXJDONMNDTCBZ-ORAJINCFSA-N
MW416.51 g/mol
LogP4.91
Rot. Bonds5

About [(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate

[(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate (PubChem CID 90148028) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate.

Molecular Properties

Compound Name[(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate
PubChem CID90148028
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate
SMILESCC(=O)O/C=C1\CCC/C(C)=C\C[C@@H]2C(C(=O)CC=C(C)C)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H32O6/c1-15(2)9-12-22(27)21-14-29-24(30-18(5)26)23-19(13-28-17(4)25)8-6-7-16(3)10-11-20(21)23/h9-10,13-14,20,23-24H,6-8,11-12H2,1-5H3/b16-10-,19-13+/t20-,23+,24-/m1/s1
InChIKeyCMXJDONMNDTCBZ-ORAJINCFSA-N
XLogP4.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate?
The IUPAC name of [(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate (CID 90148028) is [(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate.
What is the SMILES notation for [(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate?
The canonical SMILES for [(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate is CC(=O)O/C=C1\CCC/C(C)=C\C[C@@H]2C(C(=O)CC=C(C)C)=CO[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate?
The InChIKey is CMXJDONMNDTCBZ-ORAJINCFSA-N. The full InChI is InChI=1S/C24H32O6/c1-15(2)9-12-22(27)21-14-29-24(30-18(5)26)23-19(13-28-17(4)25)8-6-7-16(3)10-11-20(21)23/h9-10,13-14,20,23-24H,6-8,11-12H2,1-5H3/b16-10-,19-13+/t20-,23+,24-/m1/s1.
What are the key properties of [(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate?
[(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate has a molecular weight of 416.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-methyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate is sourced from PubChem (CID 90148028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).