ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate

C26H40O7 — CID 70475179

IUPACethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESC/C=C/O[C@@]1(/C=C\[C@@H](CCCCC)OC(C)=O)[C@@H](C(=O)OCC)C[C@@H]2CCC[C@]21OC(C)=O
InChIInChI=1S/C26H40O7/c1-6-9-10-13-22(32-19(4)27)14-16-26(31-17-7-2)23(24(29)30-8-3)18-21-12-11-15-25(21,26)33-20(5)28/h7,14,16-17,21-23H,6,8-13,15,18H2,1-5H3/b16-14-,17-7+/t21-,22+,23+,25-,26-/m0/s1
InChIKeyYIYWUWOQBHPAGY-RTDITTNOSA-N
MW464.60 g/mol
LogP5.03
Rot. Bonds12

About ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate

ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate (PubChem CID 70475179) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
PubChem CID70475179
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Nameethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESC/C=C/O[C@@]1(/C=C\[C@@H](CCCCC)OC(C)=O)[C@@H](C(=O)OCC)C[C@@H]2CCC[C@]21OC(C)=O
InChIInChI=1S/C26H40O7/c1-6-9-10-13-22(32-19(4)27)14-16-26(31-17-7-2)23(24(29)30-8-3)18-21-12-11-15-25(21,26)33-20(5)28/h7,14,16-17,21-23H,6,8-13,15,18H2,1-5H3/b16-14-,17-7+/t21-,22+,23+,25-,26-/m0/s1
InChIKeyYIYWUWOQBHPAGY-RTDITTNOSA-N
XLogP5.03
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
The IUPAC name of ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate (CID 70475179) is ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate is C/C=C/O[C@@]1(/C=C\[C@@H](CCCCC)OC(C)=O)[C@@H](C(=O)OCC)C[C@@H]2CCC[C@]21OC(C)=O.
What is the InChIKey of ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
The InChIKey is YIYWUWOQBHPAGY-RTDITTNOSA-N. The full InChI is InChI=1S/C26H40O7/c1-6-9-10-13-22(32-19(4)27)14-16-26(31-17-7-2)23(24(29)30-8-3)18-21-12-11-15-25(21,26)33-20(5)28/h7,14,16-17,21-23H,6,8-13,15,18H2,1-5H3/b16-14-,17-7+/t21-,22+,23+,25-,26-/m0/s1.
What are the key properties of ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 5.03, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,3aS,6aS)-3a-acetyloxy-3-[(Z,3R)-3-acetyloxyoct-1-enyl]-3-[(E)-prop-1-enoxy]-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate is sourced from PubChem (CID 70475179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).