(1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

C37H54O4Si — CID 10963003

IUPAC(1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCCC(CCC1=C2CC[C@@H]([C@H](CCOC)COC)[C@]2(C)CCC1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H54O4Si/c1-8-29(41-42(36(2,3)4,30-15-11-9-12-16-30)31-17-13-10-14-18-31)19-20-32-34-22-21-33(28(27-40-7)24-26-39-6)37(34,5)25-23-35(32)38/h9-18,28-29,33H,8,19-27H2,1-7H3/t28-,29?,33+,37+/m1/s1
InChIKeyPELQOQITOAODCK-AHNSJISHSA-N
MW590.92 g/mol
LogP7.50
Rot. Bonds14

About (1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 10963003) has the molecular formula C37H54O4Si and a molecular weight of 590.92 g/mol. Its IUPAC name is (1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID10963003
Molecular FormulaC37H54O4Si
Molecular Weight590.92 g/mol
Exact Mass590.38
IUPAC Name(1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCCC(CCC1=C2CC[C@@H]([C@H](CCOC)COC)[C@]2(C)CCC1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H54O4Si/c1-8-29(41-42(36(2,3)4,30-15-11-9-12-16-30)31-17-13-10-14-18-31)19-20-32-34-22-21-33(28(27-40-7)24-26-39-6)37(34,5)25-23-35(32)38/h9-18,28-29,33H,8,19-27H2,1-7H3/t28-,29?,33+,37+/m1/s1
InChIKeyPELQOQITOAODCK-AHNSJISHSA-N
XLogP7.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.92
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one with MolForge

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Related Compounds

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(4R,6R)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methyloxan-2-one
CID 46844682
2-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxy-5-[3-[4-(2-hydroxypropan-2-yl)phenyl]propoxy]pentoxy]propyl]phenyl]propan-2-ol
CID 19825331
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CID 156806459
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CID 153316540
[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]ethyl] methanesulfonate
CID 10700553
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Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 10963003) is (1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is CCC(CCC1=C2CC[C@@H]([C@H](CCOC)COC)[C@]2(C)CCC1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is PELQOQITOAODCK-AHNSJISHSA-N. The full InChI is InChI=1S/C37H54O4Si/c1-8-29(41-42(36(2,3)4,30-15-11-9-12-16-30)31-17-13-10-14-18-31)19-20-32-34-22-21-33(28(27-40-7)24-26-39-6)37(34,5)25-23-35(32)38/h9-18,28-29,33H,8,19-27H2,1-7H3/t28-,29?,33+,37+/m1/s1.
What are the key properties of (1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 590.92 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 10963003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).