[(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol

C29H45NO3Si — CID 101253753

IUPAC[(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol
SMILESC/C(=C\Cc1cn(O[Si](C)(C)C(C)(C)C)c2ccccc12)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CO
InChIInChI=1S/C29H45NO3Si/c1-22(12-11-13-23(2)17-19-27-29(6,21-31)32-27)16-18-24-20-30(26-15-10-9-14-25(24)26)33-34(7,8)28(3,4)5/h9-10,13-16,20,27,31H,11-12,17-19,21H2,1-8H3/b22-16+,23-13+/t27-,29-/m0/s1
InChIKeyKYDLBMKTHAXZAW-YPZOGVJCSA-N
MW483.77 g/mol
LogP7.22
Rot. Bonds11

About [(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol

[(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol (PubChem CID 101253753) has the molecular formula C29H45NO3Si and a molecular weight of 483.77 g/mol. Its IUPAC name is [(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol
PubChem CID101253753
Molecular FormulaC29H45NO3Si
Molecular Weight483.77 g/mol
Exact Mass483.32
IUPAC Name[(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol
SMILESC/C(=C\Cc1cn(O[Si](C)(C)C(C)(C)C)c2ccccc12)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CO
InChIInChI=1S/C29H45NO3Si/c1-22(12-11-13-23(2)17-19-27-29(6,21-31)32-27)16-18-24-20-30(26-15-10-9-14-25(24)26)33-34(7,8)28(3,4)5/h9-10,13-16,20,27,31H,11-12,17-19,21H2,1-8H3/b22-16+,23-13+/t27-,29-/m0/s1
InChIKeyKYDLBMKTHAXZAW-YPZOGVJCSA-N
XLogP7.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.77
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol (CID 101253753) is [(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol is C/C(=C\Cc1cn(O[Si](C)(C)C(C)(C)C)c2ccccc12)CC/C=C(\C)CC[C@@H]1O[C@@]1(C)CO.
What is the InChIKey of [(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol?
The InChIKey is KYDLBMKTHAXZAW-YPZOGVJCSA-N. The full InChI is InChI=1S/C29H45NO3Si/c1-22(12-11-13-23(2)17-19-27-29(6,21-31)32-27)16-18-24-20-30(26-15-10-9-14-25(24)26)33-34(7,8)28(3,4)5/h9-10,13-16,20,27,31H,11-12,17-19,21H2,1-8H3/b22-16+,23-13+/t27-,29-/m0/s1.
What are the key properties of [(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol?
[(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol has a molecular weight of 483.77 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol is sourced from PubChem (CID 101253753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).