[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate

C24H30O7 — CID 123713584

IUPAC[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate
SMILESCC(=O)OC=C1CCCC(C=O)=CC[C@@H]2C(C(=O)/C=C/C(C)C)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H30O7/c1-15(2)8-11-22(28)21-14-30-24(31-17(4)27)23-19(13-29-16(3)26)7-5-6-18(12-25)9-10-20(21)23/h8-9,11-15,20,23-24H,5-7,10H2,1-4H3/b11-8+,18-9?,19-13?/t20-,23+,24-/m1/s1
InChIKeySEAFCJZROMYRLK-ADGYXFAVSA-N
MW430.50 g/mol
LogP3.95
Rot. Bonds6

About [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate

[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate (PubChem CID 123713584) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate.

Molecular Properties

Compound Name[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate
PubChem CID123713584
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate
SMILESCC(=O)OC=C1CCCC(C=O)=CC[C@@H]2C(C(=O)/C=C/C(C)C)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H30O7/c1-15(2)8-11-22(28)21-14-30-24(31-17(4)27)23-19(13-29-16(3)26)7-5-6-18(12-25)9-10-20(21)23/h8-9,11-15,20,23-24H,5-7,10H2,1-4H3/b11-8+,18-9?,19-13?/t20-,23+,24-/m1/s1
InChIKeySEAFCJZROMYRLK-ADGYXFAVSA-N
XLogP3.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate with MolForge

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Related Compounds

cristaxenicin A
CID 71517840
propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate
CID 132965799
[(1S,4aS,7R,8E,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
CID 162851303
[(1S,4aS,7S,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
CID 163189090
[(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
CID 163193676
[(E)-[(1R,4aS,6E,11aR)-1-acetyloxy-7-formyl-4-(4-methylpent-3-enoyl)-3,4,4a,5,8,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate
CID 53380408
[(E)-[(1R,4aS,6E,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate
CID 53380409
[(1S,4aS,7R,11aR)-7-acetyloxy-4-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-11-methylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
CID 53380410
Methyl 1-dodecanoyloxy-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 54077080
[(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-formyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate
CID 89341976
[(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
[(E)-[(1R,4aS,6E,11aR)-1-acetyloxy-7-formyl-4-[(Z)-4-iodopent-3-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate
CID 90151970

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate?
The IUPAC name of [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate (CID 123713584) is [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate.
What is the SMILES notation for [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate?
The canonical SMILES for [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate is CC(=O)OC=C1CCCC(C=O)=CC[C@@H]2C(C(=O)/C=C/C(C)C)=CO[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate?
The InChIKey is SEAFCJZROMYRLK-ADGYXFAVSA-N. The full InChI is InChI=1S/C24H30O7/c1-15(2)8-11-22(28)21-14-30-24(31-17(4)27)23-19(13-29-16(3)26)7-5-6-18(12-25)9-10-20(21)23/h8-9,11-15,20,23-24H,5-7,10H2,1-4H3/b11-8+,18-9?,19-13?/t20-,23+,24-/m1/s1.
What are the key properties of [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate?
[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate has a molecular weight of 430.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate is sourced from PubChem (CID 123713584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).