[(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

C17H26O3 — CID 162933939

IUPAC[(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
SMILESC=C1CC[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12
InChIInChI=1S/C17H26O3/c1-9(2)13-7-6-10(3)14-8-15(19)16(17(13)14)11(4)20-12(5)18/h9,11,13-14,16-17H,3,6-8H2,1-2,4-5H3/t11-,13-,14-,16-,17-/m0/s1
InChIKeyLXZVWWAMUYQSIZ-LLLJDESDSA-N
MW278.39 g/mol
LogP3.38
Rot. Bonds3

About [(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

[(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 (PubChem CID 162933939) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162933939
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(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
SMILESC=C1CC[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12
InChIInChI=1S/C17H26O3/c1-9(2)13-7-6-10(3)14-8-15(19)16(17(13)14)11(4)20-12(5)18/h9,11,13-14,16-17H,3,6-8H2,1-2,4-5H3/t11-,13-,14-,16-,17-/m0/s1
InChIKeyLXZVWWAMUYQSIZ-LLLJDESDSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 14414551
[(1R,3aS,5S,7R,7aR)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 3-methylbutanoate
CID 162933762
[(1S,3aR,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 3-methylbutanoate
CID 162933763
[(1S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate
CID 162942162
[(1S,3aR,5S,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate
CID 162942163
3-Acetoxy-4a-methyl-A-homo-B,19-dinor-3,4-secoandrost-9-en-17-one
CID 197524
17-Acetoxy-mulin-9(11),13(14)-dien-20-oic acid iso-propyl ester
CID 49773957
17-Acetoxy-mulin-9(11),13(14)-dien-20-oic acid sec-butyl ester
CID 49773973
[(3R,3aR,5aR,7S,8S,9aR,9bR)-8-acetyl-5a,9b-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-yl] acetate
CID 15834781
3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate
CID 10710698
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
methyl (3aR,7aR)-2-methylidene-4-oxo-1,3,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 13802425

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is LXZVWWAMUYQSIZ-LLLJDESDSA-N. The full InChI is InChI=1S/C17H26O3/c1-9(2)13-7-6-10(3)14-8-15(19)16(17(13)14)11(4)20-12(5)18/h9,11,13-14,16-17H,3,6-8H2,1-2,4-5H3/t11-,13-,14-,16-,17-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 278.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162933939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).