methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate

C19H30O3 — CID 134979710

IUPACmethyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate
SMILESCOC(=O)CCCCC[C@H]1CC[C@]23CCC[C@H]2CCC(=O)[C@H]13
InChIInChI=1S/C19H30O3/c1-22-17(21)8-4-2-3-6-14-11-13-19-12-5-7-15(19)9-10-16(20)18(14)19/h14-15,18H,2-13H2,1H3/t14-,15-,18-,19+/m0/s1
InChIKeyOAGRUDGZVQHWER-STEAMIEHSA-N
MW306.45 g/mol
LogP4.29
Rot. Bonds6

About methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate

methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate (PubChem CID 134979710) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate
PubChem CID134979710
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate
SMILESCOC(=O)CCCCC[C@H]1CC[C@]23CCC[C@H]2CCC(=O)[C@H]13
InChIInChI=1S/C19H30O3/c1-22-17(21)8-4-2-3-6-14-11-13-19-12-5-7-15(19)9-10-16(20)18(14)19/h14-15,18H,2-13H2,1H3/t14-,15-,18-,19+/m0/s1
InChIKeyOAGRUDGZVQHWER-STEAMIEHSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate with MolForge

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Related Compounds

methyl 7-(2-acetyl-5-oxocyclopentyl)heptanoate
CID 12997158
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid
CID 176900201
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 7-(dioxolan-4-yl)heptanoate
CID 88634184
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate?
The IUPAC name of methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate (CID 134979710) is methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate.
What is the SMILES notation for methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate?
The canonical SMILES for methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate is COC(=O)CCCCC[C@H]1CC[C@]23CCC[C@H]2CCC(=O)[C@H]13.
What is the InChIKey of methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate?
The InChIKey is OAGRUDGZVQHWER-STEAMIEHSA-N. The full InChI is InChI=1S/C19H30O3/c1-22-17(21)8-4-2-3-6-14-11-13-19-12-5-7-15(19)9-10-16(20)18(14)19/h14-15,18H,2-13H2,1H3/t14-,15-,18-,19+/m0/s1.
What are the key properties of methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate?
methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate has a molecular weight of 306.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3aS,6aR,7S,9aR)-6-oxo-1,2,3,3a,4,5,6a,7,8,9-decahydrocyclopenta[d]inden-7-yl]hexanoate is sourced from PubChem (CID 134979710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).