benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate

C25H30O4 — CID 11977365

IUPACbenzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate
SMILESO=C1C[C@H]2C[C@@]3(OC[C@@H]4C[C@@H]5CCCC[C@H]5[C@H]2[C@@H]43)C1C(=O)OCc1ccccc1
InChIInChI=1S/C25H30O4/c26-20-11-17-12-25(23(20)24(27)28-13-15-6-2-1-3-7-15)22-18(14-29-25)10-16-8-4-5-9-19(16)21(17)22/h1-3,6-7,16-19,21-23H,4-5,8-14H2/t16-,17-,18-,19+,21-,22+,23?,25-/m0/s1
InChIKeyOBMFCFVFVXGUKZ-BQIVEIISSA-N
MW394.51 g/mol
LogP4.17
Rot. Bonds3

About benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate

benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate (PubChem CID 11977365) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate
PubChem CID11977365
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Namebenzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate
SMILESO=C1C[C@H]2C[C@@]3(OC[C@@H]4C[C@@H]5CCCC[C@H]5[C@H]2[C@@H]43)C1C(=O)OCc1ccccc1
InChIInChI=1S/C25H30O4/c26-20-11-17-12-25(23(20)24(27)28-13-15-6-2-1-3-7-15)22-18(14-29-25)10-16-8-4-5-9-19(16)21(17)22/h1-3,6-7,16-19,21-23H,4-5,8-14H2/t16-,17-,18-,19+,21-,22+,23?,25-/m0/s1
InChIKeyOBMFCFVFVXGUKZ-BQIVEIISSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate with MolForge

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Related Compounds

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CID 170055279
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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate?
The IUPAC name of benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate (CID 11977365) is benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate.
What is the SMILES notation for benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate?
The canonical SMILES for benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate is O=C1C[C@H]2C[C@@]3(OC[C@@H]4C[C@@H]5CCCC[C@H]5[C@H]2[C@@H]43)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate?
The InChIKey is OBMFCFVFVXGUKZ-BQIVEIISSA-N. The full InChI is InChI=1S/C25H30O4/c26-20-11-17-12-25(23(20)24(27)28-13-15-6-2-1-3-7-15)22-18(14-29-25)10-16-8-4-5-9-19(16)21(17)22/h1-3,6-7,16-19,21-23H,4-5,8-14H2/t16-,17-,18-,19+,21-,22+,23?,25-/m0/s1.
What are the key properties of benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate?
benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,6S,9R,11S,16R,17S)-4-oxo-7-oxapentacyclo[7.7.1.12,6.06,17.011,16]octadecane-5-carboxylate is sourced from PubChem (CID 11977365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).