(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C31H54O2Si — CID 89068278

IUPAC(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC=C(CCCCC)C1([C@@H](/C=C/[C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)O[Si](CC)(CC)CC)CC1
InChIInChI=1S/C31H54O2Si/c1-8-12-13-15-25(6)31(22-23-31)29(33-34(9-2,10-3)11-4)20-17-24(5)26-18-19-27-28(32)16-14-21-30(26,27)7/h17,20,24,26-27,29H,6,8-16,18-19,21-23H2,1-5,7H3/b20-17+/t24-,26-,27+,29-,30-/m1/s1
InChIKeyJMCWHZHWKFDALI-DSASNJHYSA-N
MW486.86 g/mol
LogP9.27
Rot. Bonds14

About (1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 89068278) has the molecular formula C31H54O2Si and a molecular weight of 486.86 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID89068278
Molecular FormulaC31H54O2Si
Molecular Weight486.86 g/mol
Exact Mass486.39
IUPAC Name(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC=C(CCCCC)C1([C@@H](/C=C/[C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)O[Si](CC)(CC)CC)CC1
InChIInChI=1S/C31H54O2Si/c1-8-12-13-15-25(6)31(22-23-31)29(33-34(9-2,10-3)11-4)20-17-24(5)26-18-19-27-28(32)16-14-21-30(26,27)7/h17,20,24,26-27,29H,6,8-16,18-19,21-23H2,1-5,7H3/b20-17+/t24-,26-,27+,29-,30-/m1/s1
InChIKeyJMCWHZHWKFDALI-DSASNJHYSA-N
XLogP9.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.86
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 89068278) is (1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C=C(CCCCC)C1([C@@H](/C=C/[C@@H](C)[C@H]2CC[C@H]3C(=O)CCC[C@]23C)O[Si](CC)(CC)CC)CC1.
What is the InChIKey of (1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is JMCWHZHWKFDALI-DSASNJHYSA-N. The full InChI is InChI=1S/C31H54O2Si/c1-8-12-13-15-25(6)31(22-23-31)29(33-34(9-2,10-3)11-4)20-17-24(5)26-18-19-27-28(32)16-14-21-30(26,27)7/h17,20,24,26-27,29H,6,8-16,18-19,21-23H2,1-5,7H3/b20-17+/t24-,26-,27+,29-,30-/m1/s1.
What are the key properties of (1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 486.86 g/mol, XLogP of 9.27, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)-5-triethylsilyloxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 89068278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).