(2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one

C27H44O4Si — CID 91551091

IUPAC(2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one
SMILESCC1OC2=C3CC(=O)CC[C@]3(C)C3CC[C@@]4(C)C(CC[C@@H]4O[Si](C)(C)C(C)(C)C)C3[C@H]2O1
InChIInChI=1S/C27H44O4Si/c1-16-29-23-20-15-17(28)11-13-26(20,5)19-12-14-27(6)18(22(19)24(23)30-16)9-10-21(27)31-32(7,8)25(2,3)4/h16,18-19,21-22,24H,9-15H2,1-8H3/t16?,18?,19?,21-,22?,24+,26+,27-/m0/s1
InChIKeyJXBBQYBARGJYDY-ZQPOKPAESA-N
MW460.73 g/mol
LogP6.61
Rot. Bonds2

About (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one

(2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one (PubChem CID 91551091) has the molecular formula C27H44O4Si and a molecular weight of 460.73 g/mol. Its IUPAC name is (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one.

Molecular Properties

Compound Name(2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one
PubChem CID91551091
Molecular FormulaC27H44O4Si
Molecular Weight460.73 g/mol
Exact Mass460.30
IUPAC Name(2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one
SMILESCC1OC2=C3CC(=O)CC[C@]3(C)C3CC[C@@]4(C)C(CC[C@@H]4O[Si](C)(C)C(C)(C)C)C3[C@H]2O1
InChIInChI=1S/C27H44O4Si/c1-16-29-23-20-15-17(28)11-13-26(20,5)19-12-14-27(6)18(22(19)24(23)30-16)9-10-21(27)31-32(7,8)25(2,3)4/h16,18-19,21-22,24H,9-15H2,1-8H3/t16?,18?,19?,21-,22?,24+,26+,27-/m0/s1
InChIKeyJXBBQYBARGJYDY-ZQPOKPAESA-N
XLogP6.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.73
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one?
The IUPAC name of (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one (CID 91551091) is (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one.
What is the SMILES notation for (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one?
The canonical SMILES for (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one is CC1OC2=C3CC(=O)CC[C@]3(C)C3CC[C@@]4(C)C(CC[C@@H]4O[Si](C)(C)C(C)(C)C)C3[C@H]2O1.
What is the InChIKey of (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one?
The InChIKey is JXBBQYBARGJYDY-ZQPOKPAESA-N. The full InChI is InChI=1S/C27H44O4Si/c1-16-29-23-20-15-17(28)11-13-26(20,5)19-12-14-27(6)18(22(19)24(23)30-16)9-10-21(27)31-32(7,8)25(2,3)4/h16,18-19,21-22,24H,9-15H2,1-8H3/t16?,18?,19?,21-,22?,24+,26+,27-/m0/s1.
What are the key properties of (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one?
(2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one has a molecular weight of 460.73 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,12,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-6-en-9-one is sourced from PubChem (CID 91551091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).