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

C19H24O4 — CID 11616677

IUPAC[(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](CO)[C@@H]2[C@@H](C)[C@H](c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C19H24O4/c1-11-16-14(9-20)8-15(10-23-12(2)21)18(16)19(22)17(11)13-6-4-3-5-7-13/h3-7,11,14-18,20H,8-10H2,1-2H3/t11-,14+,15-,16+,17-,18-/m1/s1
InChIKeyHZDGNNOXJMWRAR-JNLAQROYSA-N
MW316.40 g/mol
LogP2.41
Rot. Bonds4

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

[(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate (PubChem CID 11616677) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
PubChem CID11616677
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name[(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](CO)[C@@H]2[C@@H](C)[C@H](c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C19H24O4/c1-11-16-14(9-20)8-15(10-23-12(2)21)18(16)19(22)17(11)13-6-4-3-5-7-13/h3-7,11,14-18,20H,8-10H2,1-2H3/t11-,14+,15-,16+,17-,18-/m1/s1
InChIKeyHZDGNNOXJMWRAR-JNLAQROYSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-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
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 (1S,2S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 101780943
ethyl (1R,2R,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 134853072
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,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 135068416
ethyl (1S,2S,3aR,6aR)-2-benzoyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 135069416
Ethyl 2-(2-oxo-3-phenylcyclopentyl)acetate
CID 135086790

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate?
The IUPAC name of [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate (CID 11616677) is [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](CO)[C@@H]2[C@@H](C)[C@H](c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate?
The InChIKey is HZDGNNOXJMWRAR-JNLAQROYSA-N. The full InChI is InChI=1S/C19H24O4/c1-11-16-14(9-20)8-15(10-23-12(2)21)18(16)19(22)17(11)13-6-4-3-5-7-13/h3-7,11,14-18,20H,8-10H2,1-2H3/t11-,14+,15-,16+,17-,18-/m1/s1.
What are the key properties of [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate?
[(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate has a molecular weight of 316.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-4-methyl-6-oxo-5-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate is sourced from PubChem (CID 11616677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).