[(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate

C27H44O9 — CID 11168193

IUPAC[(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate
SMILESCOCC[C@H]1O[C@H]2CC=C[C@H](/C=C/[C@@H](COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@@H]2[C@@H](O)[C@@H]1OC
InChIInChI=1S/C27H44O9/c1-26(2,3)24(29)33-16-18(35-25(30)27(4,5)6)13-12-17-10-9-11-19-23(34-17)21(28)22(32-8)20(36-19)14-15-31-7/h9-10,12-13,17-23,28H,11,14-16H2,1-8H3/b13-12+/t17-,18+,19+,20-,21+,22-,23+/m1/s1
InChIKeyDLALMGNNYDNHMN-GJKDURKCSA-N
MW512.64 g/mol
LogP2.98
Rot. Bonds9

About [(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate

[(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate (PubChem CID 11168193) has the molecular formula C27H44O9 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate
PubChem CID11168193
Molecular FormulaC27H44O9
Molecular Weight512.64 g/mol
Exact Mass512.30
IUPAC Name[(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate
SMILESCOCC[C@H]1O[C@H]2CC=C[C@H](/C=C/[C@@H](COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@@H]2[C@@H](O)[C@@H]1OC
InChIInChI=1S/C27H44O9/c1-26(2,3)24(29)33-16-18(35-25(30)27(4,5)6)13-12-17-10-9-11-19-23(34-17)21(28)22(32-8)20(36-19)14-15-31-7/h9-10,12-13,17-23,28H,11,14-16H2,1-8H3/b13-12+/t17-,18+,19+,20-,21+,22-,23+/m1/s1
InChIKeyDLALMGNNYDNHMN-GJKDURKCSA-N
XLogP2.98
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate (CID 11168193) is [(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate is COCC[C@H]1O[C@H]2CC=C[C@H](/C=C/[C@@H](COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@@H]2[C@@H](O)[C@@H]1OC.
What is the InChIKey of [(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate?
The InChIKey is DLALMGNNYDNHMN-GJKDURKCSA-N. The full InChI is InChI=1S/C27H44O9/c1-26(2,3)24(29)33-16-18(35-25(30)27(4,5)6)13-12-17-10-9-11-19-23(34-17)21(28)22(32-8)20(36-19)14-15-31-7/h9-10,12-13,17-23,28H,11,14-16H2,1-8H3/b13-12+/t17-,18+,19+,20-,21+,22-,23+/m1/s1.
What are the key properties of [(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate?
[(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate has a molecular weight of 512.64 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-4-[(2R,3S,4S,4aR,6R,9aS)-4-hydroxy-3-methoxy-2-(2-methoxyethyl)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-2-(2,2-dimethylpropanoyloxy)but-3-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11168193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).