[(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

C19H28O5 — CID 162942163

IUPAC[(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
SMILESC=C1[C@@H](OC(C)=O)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12
InChIInChI=1S/C19H28O5/c1-9(2)14-8-17(24-13(6)21)10(3)15-7-16(22)18(19(14)15)11(4)23-12(5)20/h9,11,14-15,17-19H,3,7-8H2,1-2,4-6H3/t11-,14-,15-,17-,18-,19-/m0/s1
InChIKeyJIIBFBCZVCMEEF-BJXVFLOBSA-N
MW336.43 g/mol
LogP2.92
Rot. Bonds4

About [(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

[(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 (PubChem CID 162942163) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162942163
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(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
SMILESC=C1[C@@H](OC(C)=O)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)C[C@@H]12
InChIInChI=1S/C19H28O5/c1-9(2)14-8-17(24-13(6)21)10(3)15-7-16(22)18(19(14)15)11(4)23-12(5)20/h9,11,14-15,17-19H,3,7-8H2,1-2,4-6H3/t11-,14-,15-,17-,18-,19-/m0/s1
InChIKeyJIIBFBCZVCMEEF-BJXVFLOBSA-N
XLogP2.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tussilagone
CID 13919185
[1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
CID 13919184
Tussilagonone
CID 13919188
[(1Z)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
CID 13919187
9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate
CID 85102275
(4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one
CID 131751597
[(1R,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] (E)-3-methylpent-2-enoate
CID 138402879
[(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] (E)-3-methylpent-2-enoate
CID 102004872
9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one
CID 85233059
(4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one
CID 131751595
(4Z,9a)-9-Angeloyloxy-4,10(14)-oplopadien-3-one
CID 131751596
9alpha-(3-Methyl-2E-pentenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one
CID 131752994

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@@H](OC(C)=O)C[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,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?
The InChIKey is JIIBFBCZVCMEEF-BJXVFLOBSA-N. The full InChI is InChI=1S/C19H28O5/c1-9(2)14-8-17(24-13(6)21)10(3)15-7-16(22)18(19(14)15)11(4)23-12(5)20/h9,11,14-15,17-19H,3,7-8H2,1-2,4-6H3/t11-,14-,15-,17-,18-,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 336.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162942163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).