[(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

C27H34O3 — CID 134916334

IUPAC[(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
SMILESC[C@]1([C@H](CCc2ccccc2)OC(=O)CCc2ccccc2)[C@@H]2CCC[C@@H]2C[C@@H]1O
InChIInChI=1S/C27H34O3/c1-27(23-14-8-13-22(23)19-24(27)28)25(17-15-20-9-4-2-5-10-20)30-26(29)18-16-21-11-6-3-7-12-21/h2-7,9-12,22-25,28H,8,13-19H2,1H3/t22-,23-,24+,25+,27+/m1/s1
InChIKeyGBKAAXMTYPYADL-RYIFMDQWSA-N
MW406.57 g/mol
LogP5.35
Rot. Bonds8

About [(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

[(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 (PubChem CID 134916334) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134916334
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name[(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
SMILESC[C@]1([C@H](CCc2ccccc2)OC(=O)CCc2ccccc2)[C@@H]2CCC[C@@H]2C[C@@H]1O
InChIInChI=1S/C27H34O3/c1-27(23-14-8-13-22(23)19-24(27)28)25(17-15-20-9-4-2-5-10-20)30-26(29)18-16-21-11-6-3-7-12-21/h2-7,9-12,22-25,28H,8,13-19H2,1H3/t22-,23-,24+,25+,27+/m1/s1
InChIKeyGBKAAXMTYPYADL-RYIFMDQWSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

Isobornyl phenylacetate
CID 3656473
LRH-1 agonist 10CA
CID 145990098
[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate
CID 52936816
[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] acetate
CID 52937450
[(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
CID 52937452
10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
CID 156012159
10-[(3aR,6R)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]decanoic acid
CID 168285670
[(2S,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
CID 52936820
4-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]butanoic acid
CID 145980476
5-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoic acid
CID 145990405
7-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]heptanoic acid
CID 145990907
6-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]hexanoic acid
CID 145993909

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]1([C@H](CCc2ccccc2)OC(=O)CCc2ccccc2)[C@@H]2CCC[C@@H]2C[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is GBKAAXMTYPYADL-RYIFMDQWSA-N. The full InChI is InChI=1S/C27H34O3/c1-27(23-14-8-13-22(23)19-24(27)28)25(17-15-20-9-4-2-5-10-20)30-26(29)18-16-21-11-6-3-7-12-21/h2-7,9-12,22-25,28H,8,13-19H2,1H3/t22-,23-,24+,25+,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 406.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134916334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).