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

C24H26O4 — CID 11596000

IUPAC[(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-6-oxo-4,5-diphenyl-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]1C(=O)[C@@H](c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C24H26O4/c1-15(26)28-14-19-12-18(13-25)21-20(16-8-4-2-5-9-16)22(24(27)23(19)21)17-10-6-3-7-11-17/h2-11,18-23,25H,12-14H2,1H3/t18-,19+,20+,21+,22-,23+/m0/s1
InChIKeyFDYVSADKPMILRP-HZMAHWLLSA-N
MW378.47 g/mol
LogP3.56
Rot. Bonds5

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

[(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-6-oxo-4,5-diphenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate (PubChem CID 11596000) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-6-oxo-4,5-diphenyl-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)-6-oxo-4,5-diphenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
PubChem CID11596000
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name[(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-6-oxo-4,5-diphenyl-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]1C(=O)[C@@H](c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C24H26O4/c1-15(26)28-14-19-12-18(13-25)21-20(16-8-4-2-5-9-16)22(24(27)23(19)21)17-10-6-3-7-11-17/h2-11,18-23,25H,12-14H2,1H3/t18-,19+,20+,21+,22-,23+/m0/s1
InChIKeyFDYVSADKPMILRP-HZMAHWLLSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

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
[(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
1,2,2-Trimethyl-1,3-cyclopentanedicarboxylic acid phenylpentyl ester sodium salt
CID 24837239
7-Benzhydrylidene-3-ethoxycarbonyl-norbornane-2-carboxylic acid
CID 257692
5-Ethoxy-5-oxo-2,4-diphenylpentanoic acid
CID 336109
Bicyclo[3.3.1]octan-2-one, 4-[bis(methoxycarbonyl)methyl]-7-(diphenylmethylene)-
CID 625387
4-Oxatricyclo[6.3.0.0(2,6)]undecan-5-one-1-carboxylic acid, 10-(diphenylmethylene)-, methyl ester
CID 633633
(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11500958
(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-3-methyl-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11507347
[(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
(2R,3R,3aS,4R,6S,6aS)-3-butyl-4,6-bis(hydroxymethyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11609382

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-6-oxo-4,5-diphenyl-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)-6-oxo-4,5-diphenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate (CID 11596000) is [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-6-oxo-4,5-diphenyl-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)-6-oxo-4,5-diphenyl-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)-6-oxo-4,5-diphenyl-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]1C(=O)[C@@H](c1ccccc1)[C@@H]2c1ccccc1.
What is the InChIKey of [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-6-oxo-4,5-diphenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate?
The InChIKey is FDYVSADKPMILRP-HZMAHWLLSA-N. The full InChI is InChI=1S/C24H26O4/c1-15(26)28-14-19-12-18(13-25)21-20(16-8-4-2-5-9-16)22(24(27)23(19)21)17-10-6-3-7-11-17/h2-11,18-23,25H,12-14H2,1H3/t18-,19+,20+,21+,22-,23+/m0/s1.
What are the key properties of [(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-6-oxo-4,5-diphenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate?
[(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-6-oxo-4,5-diphenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate has a molecular weight of 378.47 g/mol, XLogP of 3.56, 5 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)-6-oxo-4,5-diphenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate is sourced from PubChem (CID 11596000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).