[(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

C23H27IO7 — CID 90151970

IUPAC[(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
SMILESCC(=O)O/C=C1\CCC/C(C=O)=C\C[C@@H]2C(C(=O)C/C=C(/C)I)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C23H27IO7/c1-14(24)7-10-21(28)20-13-30-23(31-16(3)27)22-18(12-29-15(2)26)6-4-5-17(11-25)8-9-19(20)22/h7-8,11-13,19,22-23H,4-6,9-10H2,1-3H3/b14-7-,17-8+,18-12+/t19-,22+,23-/m1/s1
InChIKeySWIRUUOQEDXHCV-JDJNDCIFSA-N
MW542.37 g/mol
LogP4.47
Rot. Bonds6

About [(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

[(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 (PubChem CID 90151970) has the molecular formula C23H27IO7 and a molecular weight of 542.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90151970
Molecular FormulaC23H27IO7
Molecular Weight542.37 g/mol
Exact Mass542.08
IUPAC Name[(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
SMILESCC(=O)O/C=C1\CCC/C(C=O)=C\C[C@@H]2C(C(=O)C/C=C(/C)I)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C23H27IO7/c1-14(24)7-10-21(28)20-13-30-23(31-16(3)27)22-18(12-29-15(2)26)6-4-5-17(11-25)8-9-19(20)22/h7-8,11-13,19,22-23H,4-6,9-10H2,1-3H3/b14-7-,17-8+,18-12+/t19-,22+,23-/m1/s1
InChIKeySWIRUUOQEDXHCV-JDJNDCIFSA-N
XLogP4.47
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.37
LogP ≤ 54.47
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': 'iodine', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O/C=C1\CCC/C(C=O)=C\C[C@@H]2C(C(=O)C/C=C(/C)I)=CO[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is SWIRUUOQEDXHCV-JDJNDCIFSA-N. The full InChI is InChI=1S/C23H27IO7/c1-14(24)7-10-21(28)20-13-30-23(31-16(3)27)22-18(12-29-15(2)26)6-4-5-17(11-25)8-9-19(20)22/h7-8,11-13,19,22-23H,4-6,9-10H2,1-3H3/b14-7-,17-8+,18-12+/t19-,22+,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 542.37 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90151970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).