(1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one

C30H54O8Si — CID 99772154

IUPAC(1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one
SMILESCOCO[C@@H]1[C@@H]2CC=C(O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H]3C(=O)[C@@H](OCOC)CC[C@@]3(C)[C@H]1OCOC)C2(C)C
InChIInChI=1S/C30H54O8Si/c1-28(2,3)39(10,11)38-23-13-12-20-26(36-18-33-8)27(37-19-34-9)30(6)15-14-24(35-17-32-7)25(31)22(30)16-21(23)29(20,4)5/h13,20-22,24,26-27H,12,14-19H2,1-11H3/t20-,21-,22+,24-,26+,27-,30+/m0/s1
InChIKeyDLYUDWWANRDVEE-RFNPCLAZSA-N
MW570.84 g/mol
LogP5.91
Rot. Bonds11

About (1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one

(1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one (PubChem CID 99772154) has the molecular formula C30H54O8Si and a molecular weight of 570.84 g/mol. Its IUPAC name is (1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one.

Molecular Properties

Compound Name(1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one
PubChem CID99772154
Molecular FormulaC30H54O8Si
Molecular Weight570.84 g/mol
Exact Mass570.36
IUPAC Name(1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one
SMILESCOCO[C@@H]1[C@@H]2CC=C(O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H]3C(=O)[C@@H](OCOC)CC[C@@]3(C)[C@H]1OCOC)C2(C)C
InChIInChI=1S/C30H54O8Si/c1-28(2,3)39(10,11)38-23-13-12-20-26(36-18-33-8)27(37-19-34-9)30(6)15-14-24(35-17-32-7)25(31)22(30)16-21(23)29(20,4)5/h13,20-22,24,26-27H,12,14-19H2,1-11H3/t20-,21-,22+,24-,26+,27-,30+/m0/s1
InChIKeyDLYUDWWANRDVEE-RFNPCLAZSA-N
XLogP5.91
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.84
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one?
The IUPAC name of (1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one (CID 99772154) is (1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one.
What is the SMILES notation for (1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one?
The canonical SMILES for (1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one is COCO[C@@H]1[C@@H]2CC=C(O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H]3C(=O)[C@@H](OCOC)CC[C@@]3(C)[C@H]1OCOC)C2(C)C.
What is the InChIKey of (1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one?
The InChIKey is DLYUDWWANRDVEE-RFNPCLAZSA-N. The full InChI is InChI=1S/C30H54O8Si/c1-28(2,3)39(10,11)38-23-13-12-20-26(36-18-33-8)27(37-19-34-9)30(6)15-14-24(35-17-32-7)25(31)22(30)16-21(23)29(20,4)5/h13,20-22,24,26-27H,12,14-19H2,1-11H3/t20-,21-,22+,24-,26+,27-,30+/m0/s1.
What are the key properties of (1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one?
(1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one has a molecular weight of 570.84 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,8R,9R,10R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-4-one is sourced from PubChem (CID 99772154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).