[(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate

C22H30O4 — CID 11515994

IUPAC[(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
SMILESCCCC[C@@H]1C(=O)[C@@H]2[C@@H](COC(C)=O)C[C@@H](CO)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H30O4/c1-3-4-10-18-19(15-8-6-5-7-9-15)20-16(12-23)11-17(13-26-14(2)24)21(20)22(18)25/h5-9,16-21,23H,3-4,10-13H2,1-2H3/t16-,17+,18-,19-,20+,21+/m0/s1
InChIKeyMMEFXLMWCUBEKU-NXMWLWCLSA-N
MW358.48 g/mol
LogP3.58
Rot. Bonds7

About [(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate

[(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate (PubChem CID 11515994) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
PubChem CID11515994
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
SMILESCCCC[C@@H]1C(=O)[C@@H]2[C@@H](COC(C)=O)C[C@@H](CO)[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H30O4/c1-3-4-10-18-19(15-8-6-5-7-9-15)20-16(12-23)11-17(13-26-14(2)24)21(20)22(18)25/h5-9,16-21,23H,3-4,10-13H2,1-2H3/t16-,17+,18-,19-,20+,21+/m0/s1
InChIKeyMMEFXLMWCUBEKU-NXMWLWCLSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate with MolForge

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Related Compounds

2,2-syn-3-[benzylseleno]brefeldin A
CID 10874069
(3aR,4R,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10267038
2,2-syn-3-[phenylseleno]brefeldin A
CID 10982991
dimethyl (2S)-4-(hydroxymethyl)-3-oxo-2-phenylcyclopentane-1,1-dicarboxylate
CID 9548477
dimethyl (2R)-4-(hydroxymethyl)-3-oxo-2-phenylcyclopentane-1,1-dicarboxylate
CID 49859259
methyl (3aS,3bS,6S,6aS,7aS)-5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
CID 10591193
cis-diethyl (3S,4R)-3-benzyl-4-(hydroxymethyl)cyclopentane-1,1-dicarboxylate
CID 15366759
ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 134853072
Tert-butyl 7-hydroxy-3-phenylheptanoate
CID 134860655
[(1S)-1-[(1S,2S,3aR,6aR)-2-hydroxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-3-phenylpropyl] 3-phenylpropanoate
CID 134916334
ethyl (1R,3aR,6aS)-3-oxo-2-[phenyl-(tributyl-lambda5-phosphanylidene)methyl]-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 134942779
ethyl (1S,2S,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 135069416

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate?
The IUPAC name of [(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate (CID 11515994) is [(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate is CCCC[C@@H]1C(=O)[C@@H]2[C@@H](COC(C)=O)C[C@@H](CO)[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of [(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate?
The InChIKey is MMEFXLMWCUBEKU-NXMWLWCLSA-N. The full InChI is InChI=1S/C22H30O4/c1-3-4-10-18-19(15-8-6-5-7-9-15)20-16(12-23)11-17(13-26-14(2)24)21(20)22(18)25/h5-9,16-21,23H,3-4,10-13H2,1-2H3/t16-,17+,18-,19-,20+,21+/m0/s1.
What are the key properties of [(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate?
[(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate has a molecular weight of 358.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate is sourced from PubChem (CID 11515994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).