[(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

C22H34O5 — CID 162933762

IUPAC[(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
SMILESC=C1[C@@H](OC(=O)CC(C)C)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/C22H34O5/c1-11(2)8-20(25)27-19-10-16(12(3)4)22-17(13(19)5)9-18(24)21(22)14(6)26-15(7)23/h11-12,14,16-17,19,21-22H,5,8-10H2,1-4,6-7H3/t14-,16+,17+,19-,21+,22+/m0/s1
InChIKeyODNBTOWYDGVNBX-XNLYJVRWSA-N
MW378.51 g/mol
LogP3.95
Rot. Bonds6

About [(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

[(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 (PubChem CID 162933762) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162933762
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(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
SMILESC=C1[C@@H](OC(=O)CC(C)C)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/C22H34O5/c1-11(2)8-20(25)27-19-10-16(12(3)4)22-17(13(19)5)9-18(24)21(22)14(6)26-15(7)23/h11-12,14,16-17,19,21-22H,5,8-10H2,1-4,6-7H3/t14-,16+,17+,19-,21+,22+/m0/s1
InChIKeyODNBTOWYDGVNBX-XNLYJVRWSA-N
XLogP3.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate
CID 85102275
[(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
[(2S,3R,3aR,4S,5R,7aR)-3-acetyl-5-acetyloxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] (Z)-2-methylbut-2-enoate
CID 643686
[(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
9alpha-(3-Methyl-2E-pentenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one
CID 131752994
9alpha-(Angeloyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate
CID 131752995
Farfaratin
CID 6438981
[(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-methylpent-2-enoate
CID 162999468
7beta-(3'-Ethyl-cis-crotonoyloxy)-14-hydroxy-notonipetranone
CID 101641864

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@@H](OC(=O)CC(C)C)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 [(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?
The InChIKey is ODNBTOWYDGVNBX-XNLYJVRWSA-N. The full InChI is InChI=1S/C22H34O5/c1-11(2)8-20(25)27-19-10-16(12(3)4)22-17(13(19)5)9-18(24)21(22)14(6)26-15(7)23/h11-12,14,16-17,19,21-22H,5,8-10H2,1-4,6-7H3/t14-,16+,17+,19-,21+,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162933762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).