methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate

C32H54O9 — CID 54304394

IUPACmethyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate
SMILESCCCCC(C)(C)CCC[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCC(CC(=O)C(OC1CCCCO1)C(=O)OC)OC(C)=O
InChIInChI=1S/C32H54O9/c1-7-8-18-32(4,5)19-11-12-24-14-17-28(40-23(3)34)26(24)16-15-25(39-22(2)33)21-27(35)30(31(36)37-6)41-29-13-9-10-20-38-29/h24-26,28-30H,7-21H2,1-6H3/t24-,25?,26+,28-,29?,30?/m0/s1
InChIKeySGMLRAKQQNFWKQ-IEODGRSUSA-N
MW582.78 g/mol
LogP6.09
Rot. Bonds18

About methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate

methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate (PubChem CID 54304394) has the molecular formula C32H54O9 and a molecular weight of 582.78 g/mol. Its IUPAC name is methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate
PubChem CID54304394
Molecular FormulaC32H54O9
Molecular Weight582.78 g/mol
Exact Mass582.38
IUPAC Namemethyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate
SMILESCCCCC(C)(C)CCC[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCC(CC(=O)C(OC1CCCCO1)C(=O)OC)OC(C)=O
InChIInChI=1S/C32H54O9/c1-7-8-18-32(4,5)19-11-12-24-14-17-28(40-23(3)34)26(24)16-15-25(39-22(2)33)21-27(35)30(31(36)37-6)41-29-13-9-10-20-38-29/h24-26,28-30H,7-21H2,1-6H3/t24-,25?,26+,28-,29?,30?/m0/s1
InChIKeySGMLRAKQQNFWKQ-IEODGRSUSA-N
XLogP6.09
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 2-oxo-1-((1s,2r,5r)-4-oxo-6,8-dioxabicyclo[3.2.1]-octan-2-yl)cyclododecanecarboxylate
CID 154926452
methyl 7-[(1R,5S)-2-acetyloxy-5-(4-methoxy-4-methyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate
CID 53645012
methyl 7-[(1R,2S,5S)-2-acetyloxy-5-(4-methoxy-4-methyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate
CID 53645013
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
CID 58882402
(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58882403
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid
CID 58882419
(2S,3S,4S,5R)-6-[1-[2-(6-carboxyhexyl)-5-hydroxy-3-oxocyclopentyl]pentan-3-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58882426
(2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58882428
(2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 90823072
(2S,3S,4S,5R)-6-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 90879456
ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid
CID 90988631
ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
CID 91075645

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate?
The IUPAC name of methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate (CID 54304394) is methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate.
What is the SMILES notation for methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate?
The canonical SMILES for methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate is CCCCC(C)(C)CCC[C@H]1CC[C@H](OC(C)=O)[C@@H]1CCC(CC(=O)C(OC1CCCCO1)C(=O)OC)OC(C)=O.
What is the InChIKey of methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate?
The InChIKey is SGMLRAKQQNFWKQ-IEODGRSUSA-N. The full InChI is InChI=1S/C32H54O9/c1-7-8-18-32(4,5)19-11-12-24-14-17-28(40-23(3)34)26(24)16-15-25(39-22(2)33)21-27(35)30(31(36)37-6)41-29-13-9-10-20-38-29/h24-26,28-30H,7-21H2,1-6H3/t24-,25?,26+,28-,29?,30?/m0/s1.
What are the key properties of methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate?
methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate has a molecular weight of 582.78 g/mol, XLogP of 6.09, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-7-[(1R,2S,5S)-2-acetyloxy-5-(4,4-dimethyloctyl)cyclopentyl]-2-(oxan-2-yloxy)-3-oxoheptanoate is sourced from PubChem (CID 54304394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).