(6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol

C28H48O2Si — CID 102323249

IUPAC(6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2[C@]1(C)CCC1CC3CC=C/C(=C/C[C@]12O)C3
InChIInChI=1S/C28H48O2Si/c1-20(19-30-31(6,7)26(2,3)4)24-11-12-25-27(24,5)15-14-23-18-22-10-8-9-21(17-22)13-16-28(23,25)29/h8-9,13,20,22-25,29H,10-12,14-19H2,1-7H3/b21-13-/t20-,22?,23?,24-,25-,27-,28+/m1/s1
InChIKeyJFLYUCFNBOXGSJ-YPQZZWNVSA-N
MW444.78 g/mol
LogP7.50
Rot. Bonds4

About (6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol

(6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol (PubChem CID 102323249) has the molecular formula C28H48O2Si and a molecular weight of 444.78 g/mol. Its IUPAC name is (6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol.

Molecular Properties

Compound Name(6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol
PubChem CID102323249
Molecular FormulaC28H48O2Si
Molecular Weight444.78 g/mol
Exact Mass444.34
IUPAC Name(6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2[C@]1(C)CCC1CC3CC=C/C(=C/C[C@]12O)C3
InChIInChI=1S/C28H48O2Si/c1-20(19-30-31(6,7)26(2,3)4)24-11-12-25-27(24,5)15-14-23-18-22-10-8-9-21(17-22)13-16-28(23,25)29/h8-9,13,20,22-25,29H,10-12,14-19H2,1-7H3/b21-13-/t20-,22?,23?,24-,25-,27-,28+/m1/s1
InChIKeyJFLYUCFNBOXGSJ-YPQZZWNVSA-N
XLogP7.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.78
LogP ≤ 57.50
H-Bond Donors ≤ 51
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 (6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol?
The IUPAC name of (6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol (CID 102323249) is (6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol.
What is the SMILES notation for (6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol?
The canonical SMILES for (6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol is C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2[C@]1(C)CCC1CC3CC=C/C(=C/C[C@]12O)C3.
What is the InChIKey of (6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol?
The InChIKey is JFLYUCFNBOXGSJ-YPQZZWNVSA-N. The full InChI is InChI=1S/C28H48O2Si/c1-20(19-30-31(6,7)26(2,3)4)24-11-12-25-27(24,5)15-14-23-18-22-10-8-9-21(17-22)13-16-28(23,25)29/h8-9,13,20,22-25,29H,10-12,14-19H2,1-7H3/b21-13-/t20-,22?,23?,24-,25-,27-,28+/m1/s1.
What are the key properties of (6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol?
(6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol has a molecular weight of 444.78 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol is sourced from PubChem (CID 102323249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).