methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate

C25H34O7 — CID 11442216

IUPACmethyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate
SMILESCCCC[C@H]1[C@@H](/C=C/[C@@H](CCC(=O)OC)OC(C)=O)[C@]23C(=O)C=C[C@@]2(OC(C)=O)CC[C@H]13
InChIInChI=1S/C25H34O7/c1-5-6-7-19-20(10-8-18(31-16(2)26)9-11-23(29)30-4)25-21(19)12-14-24(25,32-17(3)27)15-13-22(25)28/h8,10,13,15,18-21H,5-7,9,11-12,14H2,1-4H3/b10-8+/t18-,19-,20+,21+,24-,25-/m0/s1
InChIKeyGNUQDKRCUAQQRE-RCVMNBAESA-N
MW446.54 g/mol
LogP3.70
Rot. Bonds10

About methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate

methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate (PubChem CID 11442216) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate
PubChem CID11442216
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Namemethyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate
SMILESCCCC[C@H]1[C@@H](/C=C/[C@@H](CCC(=O)OC)OC(C)=O)[C@]23C(=O)C=C[C@@]2(OC(C)=O)CC[C@H]13
InChIInChI=1S/C25H34O7/c1-5-6-7-19-20(10-8-18(31-16(2)26)9-11-23(29)30-4)25-21(19)12-14-24(25,32-17(3)27)15-13-22(25)28/h8,10,13,15,18-21H,5-7,9,11-12,14H2,1-4H3/b10-8+/t18-,19-,20+,21+,24-,25-/m0/s1
InChIKeyGNUQDKRCUAQQRE-RCVMNBAESA-N
XLogP3.70
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate?
The IUPAC name of methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate (CID 11442216) is methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate.
What is the SMILES notation for methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate?
The canonical SMILES for methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate is CCCC[C@H]1[C@@H](/C=C/[C@@H](CCC(=O)OC)OC(C)=O)[C@]23C(=O)C=C[C@@]2(OC(C)=O)CC[C@H]13.
What is the InChIKey of methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate?
The InChIKey is GNUQDKRCUAQQRE-RCVMNBAESA-N. The full InChI is InChI=1S/C25H34O7/c1-5-6-7-19-20(10-8-18(31-16(2)26)9-11-23(29)30-4)25-21(19)12-14-24(25,32-17(3)27)15-13-22(25)28/h8,10,13,15,18-21H,5-7,9,11-12,14H2,1-4H3/b10-8+/t18-,19-,20+,21+,24-,25-/m0/s1.
What are the key properties of methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate?
methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate has a molecular weight of 446.54 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-acetyloxy-6-[(1S,2R,3R,4R,7S)-7-acetyloxy-3-butyl-10-oxo-2-tricyclo[5.3.0.01,4]dec-8-enyl]hex-5-enoate is sourced from PubChem (CID 11442216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).