(1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C26H40O2Si — CID 56974650

IUPAC(1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](C=Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C26H40O2Si/c1-19(22-15-16-23-24(27)12-9-17-26(22,23)5)13-14-20-10-8-11-21(18-20)28-29(6,7)25(2,3)4/h8,10-11,13-14,18-19,22-23H,9,12,15-17H2,1-7H3/t19-,22-,23?,26-/m1/s1
InChIKeyLGPPXIFIXCTMFB-DDQWDELTSA-N
MW412.69 g/mol
LogP7.51
Rot. Bonds5

About (1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 56974650) has the molecular formula C26H40O2Si and a molecular weight of 412.69 g/mol. Its IUPAC name is (1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID56974650
Molecular FormulaC26H40O2Si
Molecular Weight412.69 g/mol
Exact Mass412.28
IUPAC Name(1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](C=Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C26H40O2Si/c1-19(22-15-16-23-24(27)12-9-17-26(22,23)5)13-14-20-10-8-11-21(18-20)28-29(6,7)25(2,3)4/h8,10-11,13-14,18-19,22-23H,9,12,15-17H2,1-7H3/t19-,22-,23?,26-/m1/s1
InChIKeyLGPPXIFIXCTMFB-DDQWDELTSA-N
XLogP7.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 56974650) is (1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@H](C=Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)[C@H]1CCC2C(=O)CCC[C@@]21C.
What is the InChIKey of (1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is LGPPXIFIXCTMFB-DDQWDELTSA-N. The full InChI is InChI=1S/C26H40O2Si/c1-19(22-15-16-23-24(27)12-9-17-26(22,23)5)13-14-20-10-8-11-21(18-20)28-29(6,7)25(2,3)4/h8,10-11,13-14,18-19,22-23H,9,12,15-17H2,1-7H3/t19-,22-,23?,26-/m1/s1.
What are the key properties of (1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 412.69 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 56974650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).