[(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate

C24H38O5 — CID 58019173

IUPAC[(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
SMILESCOC(/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)CO)C12CC1C[C@H](OC(C)=O)C2O
InChIInChI=1S/C24H38O5/c1-14(13-25)18-7-8-19-16(6-5-9-23(18,19)3)10-21(28-4)24-12-17(24)11-20(22(24)27)29-15(2)26/h10,14,17-22,25,27H,5-9,11-13H2,1-4H3/b16-10+/t14-,17?,18?,19?,20+,21?,22?,23-,24?/m1/s1
InChIKeyVYMXDPGBRICMBG-DMECYGFDSA-N
MW406.56 g/mol
LogP3.48
Rot. Bonds6

About [(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate

[(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate (PubChem CID 58019173) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate.

Molecular Properties

Compound Name[(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
PubChem CID58019173
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
SMILESCOC(/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)CO)C12CC1C[C@H](OC(C)=O)C2O
InChIInChI=1S/C24H38O5/c1-14(13-25)18-7-8-19-16(6-5-9-23(18,19)3)10-21(28-4)24-12-17(24)11-20(22(24)27)29-15(2)26/h10,14,17-22,25,27H,5-9,11-13H2,1-4H3/b16-10+/t14-,17?,18?,19?,20+,21?,22?,23-,24?/m1/s1
InChIKeyVYMXDPGBRICMBG-DMECYGFDSA-N
XLogP3.48
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate with MolForge

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Related Compounds

[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
CID 118579714
[(3S)-1-[(2E)-2-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate
CID 58019174
3-[1-(1-hydroxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-(3-methylcyclopentyl)propan-1-ol
CID 91373175
[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate
CID 118579726
[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59910680
[(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
CID 123189339
CID 158342487
CID 158342487
(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 59761068
[(1R,3Z,5R)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexyl] acetate
CID 88796234
1-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol
CID 89395301
(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;(2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3S,5S)-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;acetic acid
CID 159938635
[(1R,5S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate
CID 56639409

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate?
The IUPAC name of [(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate (CID 58019173) is [(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate.
What is the SMILES notation for [(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate?
The canonical SMILES for [(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate is COC(/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)CO)C12CC1C[C@H](OC(C)=O)C2O.
What is the InChIKey of [(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate?
The InChIKey is VYMXDPGBRICMBG-DMECYGFDSA-N. The full InChI is InChI=1S/C24H38O5/c1-14(13-25)18-7-8-19-16(6-5-9-23(18,19)3)10-21(28-4)24-12-17(24)11-20(22(24)27)29-15(2)26/h10,14,17-22,25,27H,5-9,11-13H2,1-4H3/b16-10+/t14-,17?,18?,19?,20+,21?,22?,23-,24?/m1/s1.
What are the key properties of [(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate?
[(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate has a molecular weight of 406.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate is sourced from PubChem (CID 58019173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).