[(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

C24H30O8 — CID 53380409

IUPAC[(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
SMILESCC(=O)O/C=C1\CCC/C(C=O)=C\C[C@@H]2C(C(=O)/C=C/C(C)(C)O)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H30O8/c1-15(26)30-13-18-7-5-6-17(12-25)8-9-19-20(21(28)10-11-24(3,4)29)14-31-23(22(18)19)32-16(2)27/h8,10-14,19,22-23,29H,5-7,9H2,1-4H3/b11-10+,17-8+,18-13+/t19-,22+,23-/m1/s1
InChIKeyPGYCRIBVSDGTRT-ZUWNVVRMSA-N
MW446.50 g/mol
LogP3.06
Rot. Bonds6

About [(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

[(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 (PubChem CID 53380409) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID53380409
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name[(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
SMILESCC(=O)O/C=C1\CCC/C(C=O)=C\C[C@@H]2C(C(=O)/C=C/C(C)(C)O)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H30O8/c1-15(26)30-13-18-7-5-6-17(12-25)8-9-19-20(21(28)10-11-24(3,4)29)14-31-23(22(18)19)32-16(2)27/h8,10-14,19,22-23,29H,5-7,9H2,1-4H3/b11-10+,17-8+,18-13+/t19-,22+,23-/m1/s1
InChIKeyPGYCRIBVSDGTRT-ZUWNVVRMSA-N
XLogP3.06
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [(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 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-[(E)-4-hydroxy-4-methylpent-2-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-[(E)-4-hydroxy-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate (CID 53380409) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O/C=C1\CCC/C(C=O)=C\C[C@@H]2C(C(=O)/C=C/C(C)(C)O)=CO[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is PGYCRIBVSDGTRT-ZUWNVVRMSA-N. The full InChI is InChI=1S/C24H30O8/c1-15(26)30-13-18-7-5-6-17(12-25)8-9-19-20(21(28)10-11-24(3,4)29)14-31-23(22(18)19)32-16(2)27/h8,10-14,19,22-23,29H,5-7,9H2,1-4H3/b11-10+,17-8+,18-13+/t19-,22+,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 446.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 53380409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).