(6R,7R,11S)-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 91217901

IUPAC(6R,7R,11S)-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]1CCC2[C@]3(O)CC=C4C=CCC(C4)CC3CC[C@@]21C
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/t20-,22?,23?,24-,25?,27-,28+/m1/s1
InChIKeyJFLYUCFNBOXGSJ-BEZFUZBESA-N
MW444.78 g/mol
LogP7.50
Rot. Bonds4

About (6R,7R,11S)-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,11S)-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 91217901) has the molecular formula C28H48O2Si and a molecular weight of 444.78 g/mol. Its IUPAC name is (6R,7R,11S)-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,11S)-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 CID91217901
Molecular FormulaC28H48O2Si
Molecular Weight444.78 g/mol
Exact Mass444.34
IUPAC Name(6R,7R,11S)-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]1CCC2[C@]3(O)CC=C4C=CCC(C4)CC3CC[C@@]21C
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/t20-,22?,23?,24-,25?,27-,28+/m1/s1
InChIKeyJFLYUCFNBOXGSJ-BEZFUZBESA-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'}

Analyze (6R,7R,11S)-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 with MolForge

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Related Compounds

(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
(1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol
CID 101337720
[(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane
CID 102323259
(7R,8R,9S,10S,13R,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91415059
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 147105113
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
(1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol
CID 101119614
methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 67926893
tert-butyl-[2-[(8S,9S,10R,13S,14S,17R)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-dimethylsilane
CID 67926895
(1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol
CID 11530594
[(1R,5R)-3-[2-[(7aR)-7a-methyl-1-[(2S)-1-triethylsilyloxypropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91503812
tert-butyl-[[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 10529413

Frequently Asked Questions

What is the IUPAC name of (6R,7R,11S)-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,11S)-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 91217901) is (6R,7R,11S)-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,11S)-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,11S)-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]1CCC2[C@]3(O)CC=C4C=CCC(C4)CC3CC[C@@]21C.
What is the InChIKey of (6R,7R,11S)-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-BEZFUZBESA-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/t20-,22?,23?,24-,25?,27-,28+/m1/s1.
What are the key properties of (6R,7R,11S)-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,11S)-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,11S)-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 91217901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).