methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate

C17H26O3 — CID 11055015

IUPACmethyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate
SMILESC=C(C)[C@H]1CC[C@H]2C(=O)CCC[C@]12CCCC(=O)OC
InChIInChI=1S/C17H26O3/c1-12(2)13-8-9-14-15(18)6-4-10-17(13,14)11-5-7-16(19)20-3/h13-14H,1,4-11H2,2-3H3/t13-,14+,17+/m1/s1
InChIKeyFAANOFAUYSVKQQ-KEYYUXOJSA-N
MW278.39 g/mol
LogP3.67
Rot. Bonds5

About methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate

methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate (PubChem CID 11055015) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate
PubChem CID11055015
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate
SMILESC=C(C)[C@H]1CC[C@H]2C(=O)CCC[C@]12CCCC(=O)OC
InChIInChI=1S/C17H26O3/c1-12(2)13-8-9-14-15(18)6-4-10-17(13,14)11-5-7-16(19)20-3/h13-14H,1,4-11H2,2-3H3/t13-,14+,17+/m1/s1
InChIKeyFAANOFAUYSVKQQ-KEYYUXOJSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl Betulonate
CID 10766700
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S-(3alpha,3aalpha,6alpha,8aalpha))-
CID 86739
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S,3aR,6R,8aS)-
CID 21116250
methyl (2R)-6-methyl-5-methylidene-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
CID 51039598
methyl (1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-10-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 90670128
methyl (3S)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 101544018
methyl 3-[(3S,4S,5R,8R,9R,10R,13R,14R,15S)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
CID 162909070
methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
CID 162909071
[(1S)-1-[(1S,3aR,7S,7aS)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-1-yl]ethyl] acetate
CID 162933939
methyl (2R)-2-[(1aR,1bS,4R,5aR,6aS)-1b-methyl-6-methylidene-3-oxo-1a,2,4,5,5a,6a-hexahydro-1H-cyclopropa[a]inden-4-yl]propanoate
CID 162983805
methyl (1R,3S,5S,8R,9S,10S,13S,14S,17S)-4,4,8,10,13,14-hexamethyl-1,17-bis(prop-1-en-2-yl)-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate
CID 163001545
3-Acetoxy-4a-methyl-A-homo-B,19-dinor-3,4-secoandrost-9-en-17-one
CID 197524

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate?
The IUPAC name of methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate (CID 11055015) is methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate.
What is the SMILES notation for methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate?
The canonical SMILES for methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate is C=C(C)[C@H]1CC[C@H]2C(=O)CCC[C@]12CCCC(=O)OC.
What is the InChIKey of methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate?
The InChIKey is FAANOFAUYSVKQQ-KEYYUXOJSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(2)13-8-9-14-15(18)6-4-10-17(13,14)11-5-7-16(19)20-3/h13-14H,1,4-11H2,2-3H3/t13-,14+,17+/m1/s1.
What are the key properties of methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate?
methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate has a molecular weight of 278.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,3aS,7aR)-7-oxo-3-prop-1-en-2-yl-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]butanoate is sourced from PubChem (CID 11055015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).