ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate

C20H32O3 — CID 10687187

IUPACethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate
SMILESCCOC(=O)[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C20H32O3/c1-5-23-19(22)16(9-6-8-14(2)3)15-11-13-20(4)12-7-10-17(21)18(15)20/h8,15-16,18H,5-7,9-13H2,1-4H3/t15-,16+,18+,20+/m1/s1
InChIKeyPFXOUTQZMRZMBL-JMVFIXPQSA-N
MW320.47 g/mol
LogP4.70
Rot. Bonds6

About ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate

ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate (PubChem CID 10687187) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate
PubChem CID10687187
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Nameethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate
SMILESCCOC(=O)[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C20H32O3/c1-5-23-19(22)16(9-6-8-14(2)3)15-11-13-20(4)12-7-10-17(21)18(15)20/h8,15-16,18H,5-7,9-13H2,1-4H3/t15-,16+,18+,20+/m1/s1
InChIKeyPFXOUTQZMRZMBL-JMVFIXPQSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate with MolForge

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Related Compounds

Pregnenolone Acetate
CID 2723722
20-Oxopregn-5-en-3-yl acetate
CID 15686
ethyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 101593793
Helianyl octanoate
CID 131752338
24-Oxocholesterol acetate
CID 10972273
4,4-Dimethyl-3-oxochol-5-en-24-oic acid methyl ester
CID 13915902
3-Acetoxy-5-pregnen-20-one
CID 17757259
4-[(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]oxolan-2-one
CID 12992564
[(3aR,3bR,5aR,6R,7R,8aS,8bS)-6-acetyl-1,1,3b,5a,8a-pentamethyl-2,4-dioxo-3,3a,5,6,7,8,8b,9-octahydroindeno[5,4-e]inden-7-yl] acetate
CID 145990273
(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 12193024
methyl 2-[(1R,3aR,4R,5S,7aR)-5-hydroxy-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl]acetate
CID 12193025
3-Oxo-24,25,26,27-tetranortirucall-7-en-23,21-olide
CID 70698071

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate?
The IUPAC name of ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate (CID 10687187) is ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate.
What is the SMILES notation for ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate?
The canonical SMILES for ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate is CCOC(=O)[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)CCCC(=O)[C@H]12.
What is the InChIKey of ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate?
The InChIKey is PFXOUTQZMRZMBL-JMVFIXPQSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-23-19(22)16(9-6-8-14(2)3)15-11-13-20(4)12-7-10-17(21)18(15)20/h8,15-16,18H,5-7,9-13H2,1-4H3/t15-,16+,18+,20+/m1/s1.
What are the key properties of ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate?
ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate has a molecular weight of 320.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate is sourced from PubChem (CID 10687187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).