tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane

C31H49NO3Si — CID 58666007

IUPACtert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane
SMILESCOc1ccc2c(c1)OC[C@](C)(c1cccnc1)[C@@H]2CCCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H49NO3Si/c1-30(2,3)36(6,7)35-21-14-12-10-8-9-11-13-17-28-27-19-18-26(33-5)22-29(27)34-24-31(28,4)25-16-15-20-32-23-25/h15-16,18-20,22-23,28H,8-14,17,21,24H2,1-7H3/t28-,31-/m1/s1
InChIKeyTZJCQCCDDVKINY-GRKNLSHJSA-N
MW511.82 g/mol
LogP8.67
Rot. Bonds13

About tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane

tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane (PubChem CID 58666007) has the molecular formula C31H49NO3Si and a molecular weight of 511.82 g/mol. Its IUPAC name is tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane
PubChem CID58666007
Molecular FormulaC31H49NO3Si
Molecular Weight511.82 g/mol
Exact Mass511.35
IUPAC Nametert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane
SMILESCOc1ccc2c(c1)OC[C@](C)(c1cccnc1)[C@@H]2CCCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H49NO3Si/c1-30(2,3)36(6,7)35-21-14-12-10-8-9-11-13-17-28-27-19-18-26(33-5)22-29(27)34-24-31(28,4)25-16-15-20-32-23-25/h15-16,18-20,22-23,28H,8-14,17,21,24H2,1-7H3/t28-,31-/m1/s1
InChIKeyTZJCQCCDDVKINY-GRKNLSHJSA-N
XLogP8.67
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.82
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane (CID 58666007) is tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane is COc1ccc2c(c1)OC[C@](C)(c1cccnc1)[C@@H]2CCCCCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane?
The InChIKey is TZJCQCCDDVKINY-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H49NO3Si/c1-30(2,3)36(6,7)35-21-14-12-10-8-9-11-13-17-28-27-19-18-26(33-5)22-29(27)34-24-31(28,4)25-16-15-20-32-23-25/h15-16,18-20,22-23,28H,8-14,17,21,24H2,1-7H3/t28-,31-/m1/s1.
What are the key properties of tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane?
tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane has a molecular weight of 511.82 g/mol, XLogP of 8.67, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[9-[(3S,4S)-7-methoxy-3-methyl-3-pyridin-3-yl-2,4-dihydrochromen-4-yl]nonoxy]-dimethylsilane is sourced from PubChem (CID 58666007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).