[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-3,4,4a,5,8,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate

C24H32O7 — CID 123453466

IUPAC[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-3,4,4a,5,8,9,10,11a-octahydro-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/C24H32O7/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/h8-9,11-13,15,20-21,23-24H,5-7,10,14H2,1-4H3/b11-8+,18-9?,19-13?/t20-,21?,23+,24-/m1/s1
InChIKeyIFQDBWHKYBWVCC-WRSHBKJPSA-N
MW432.51 g/mol
LogP3.68
Rot. Bonds6

About [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-3,4,4a,5,8,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate

[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-3,4,4a,5,8,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate (PubChem CID 123453466) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-3,4,4a,5,8,9,10,11a-octahydro-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]-3,4,4a,5,8,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate
PubChem CID123453466
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-3,4,4a,5,8,9,10,11a-octahydro-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/C24H32O7/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/h8-9,11-13,15,20-21,23-24H,5-7,10,14H2,1-4H3/b11-8+,18-9?,19-13?/t20-,21?,23+,24-/m1/s1
InChIKeyIFQDBWHKYBWVCC-WRSHBKJPSA-N
XLogP3.68
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.68
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-3,4,4a,5,8,9,10,11a-octahydro-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]-3,4,4a,5,8,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate (CID 123453466) is [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-3,4,4a,5,8,9,10,11a-octahydro-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]-3,4,4a,5,8,9,10,11a-octahydro-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]-3,4,4a,5,8,9,10,11a-octahydro-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]-3,4,4a,5,8,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate?
The InChIKey is IFQDBWHKYBWVCC-WRSHBKJPSA-N. The full InChI is InChI=1S/C24H32O7/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/h8-9,11-13,15,20-21,23-24H,5-7,10,14H2,1-4H3/b11-8+,18-9?,19-13?/t20-,21?,23+,24-/m1/s1.
What are the key properties of [(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-3,4,4a,5,8,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate?
[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-3,4,4a,5,8,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate has a molecular weight of 432.51 g/mol, XLogP of 3.68, 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]-3,4,4a,5,8,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate is sourced from PubChem (CID 123453466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).