methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate

C23H31NO7 — CID 88552950

IUPACmethyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1[C@@H](C=O)C(NC(=O)Oc2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C23H31NO7/c1-16(26)30-21-14-20(24-23(28)31-17-10-6-5-7-11-17)19(15-25)18(21)12-8-3-4-9-13-22(27)29-2/h5-7,10-11,15,18-21H,3-4,8-9,12-14H2,1-2H3,(H,24,28)/t18?,19-,20?,21+/m1/s1
InChIKeyMKNNAVQWRIAHDN-KOQKOIQBSA-N
MW433.50 g/mol
LogP3.42
Rot. Bonds11

About methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate

methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate (PubChem CID 88552950) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate
PubChem CID88552950
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Namemethyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1[C@@H](C=O)C(NC(=O)Oc2ccccc2)C[C@@H]1OC(C)=O
InChIInChI=1S/C23H31NO7/c1-16(26)30-21-14-20(24-23(28)31-17-10-6-5-7-11-17)19(15-25)18(21)12-8-3-4-9-13-22(27)29-2/h5-7,10-11,15,18-21H,3-4,8-9,12-14H2,1-2H3,(H,24,28)/t18?,19-,20?,21+/m1/s1
InChIKeyMKNNAVQWRIAHDN-KOQKOIQBSA-N
XLogP3.42
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate (CID 88552950) is methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate is COC(=O)CCCCCCC1[C@@H](C=O)C(NC(=O)Oc2ccccc2)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate?
The InChIKey is MKNNAVQWRIAHDN-KOQKOIQBSA-N. The full InChI is InChI=1S/C23H31NO7/c1-16(26)30-21-14-20(24-23(28)31-17-10-6-5-7-11-17)19(15-25)18(21)12-8-3-4-9-13-22(27)29-2/h5-7,10-11,15,18-21H,3-4,8-9,12-14H2,1-2H3,(H,24,28)/t18?,19-,20?,21+/m1/s1.
What are the key properties of methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate?
methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate has a molecular weight of 433.50 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate is sourced from PubChem (CID 88552950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).