methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C31H46O7 — CID 138469721

IUPACmethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](/C=C/C(=O)C(C)CC#CC2CC2)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C31H46O7/c1-22(11-10-12-24-16-17-24)27(33)19-18-26-25(13-6-4-5-7-14-30(34)35-3)28(37-23(2)32)21-29(26)38-31-15-8-9-20-36-31/h18-19,22,24-26,28-29,31H,4-9,11,13-17,20-21H2,1-3H3/b19-18+/t22?,25-,26-,28+,29-,31?/m1/s1
InChIKeyIOTKGCJTROGKMC-GSCOYQGQSA-N
MW530.70 g/mol
LogP5.54
Rot. Bonds14

About methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 138469721) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID138469721
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](/C=C/C(=O)C(C)CC#CC2CC2)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
InChIInChI=1S/C31H46O7/c1-22(11-10-12-24-16-17-24)27(33)19-18-26-25(13-6-4-5-7-14-30(34)35-3)28(37-23(2)32)21-29(26)38-31-15-8-9-20-36-31/h18-19,22,24-26,28-29,31H,4-9,11,13-17,20-21H2,1-3H3/b19-18+/t22?,25-,26-,28+,29-,31?/m1/s1
InChIKeyIOTKGCJTROGKMC-GSCOYQGQSA-N
XLogP5.54
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11027623
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxo-4-phenylbut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59514701
propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate
CID 141245888
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate
CID 70588457
[(1S,2R,3R,4R)-3-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-2-(7-methoxy-7-oxoheptyl)-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 13080756
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 24875831
methyl (5E)-5-[(4R,5S)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208551
methyl (5E)-5-[(3aS,4R,5R)-4-[(E,4R)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208525
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)oct-1-en-5-ynyl]cyclopentyl]hept-5-enoate
CID 14445350

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 138469721) is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](/C=C/C(=O)C(C)CC#CC2CC2)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is IOTKGCJTROGKMC-GSCOYQGQSA-N. The full InChI is InChI=1S/C31H46O7/c1-22(11-10-12-24-16-17-24)27(33)19-18-26-25(13-6-4-5-7-14-30(34)35-3)28(37-23(2)32)21-29(26)38-31-15-8-9-20-36-31/h18-19,22,24-26,28-29,31H,4-9,11,13-17,20-21H2,1-3H3/b19-18+/t22?,25-,26-,28+,29-,31?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 530.70 g/mol, XLogP of 5.54, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-7-cyclopropyl-4-methyl-3-oxohept-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 138469721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).