(1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one

C23H40O4Si — CID 53381847

IUPAC(1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one
SMILESCOCO[C@@H]1C[C@@H]2CCCC3=C2[C@@H]1CCC(=O)CC[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O4Si/c1-23(2,3)28(5,6)27-20-13-11-17(24)10-12-19-21(26-15-25-4)14-16-8-7-9-18(20)22(16)19/h16,19-21H,7-15H2,1-6H3/t16-,19+,20+,21+/m0/s1
InChIKeyAQTWIWDVDUNWIO-LLUDDFSJSA-N
MW408.66 g/mol
LogP5.63
Rot. Bonds5

About (1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one

(1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one (PubChem CID 53381847) has the molecular formula C23H40O4Si and a molecular weight of 408.66 g/mol. Its IUPAC name is (1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one.

Molecular Properties

Compound Name(1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one
PubChem CID53381847
Molecular FormulaC23H40O4Si
Molecular Weight408.66 g/mol
Exact Mass408.27
IUPAC Name(1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one
SMILESCOCO[C@@H]1C[C@@H]2CCCC3=C2[C@@H]1CCC(=O)CC[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H40O4Si/c1-23(2,3)28(5,6)27-20-13-11-17(24)10-12-19-21(26-15-25-4)14-16-8-7-9-18(20)22(16)19/h16,19-21H,7-15H2,1-6H3/t16-,19+,20+,21+/m0/s1
InChIKeyAQTWIWDVDUNWIO-LLUDDFSJSA-N
XLogP5.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one with MolForge

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Related Compounds

4-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 85308334
9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione
CID 10570034
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
(1S,5R,7R)-7-(methoxymethoxy)bicyclo[3.2.1]octan-2-one
CID 131862266
(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one
CID 12013199
(3aR,5S,5aS,7S,8aS,8bS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-2,3a,4,5,5a,6,7,8,8a,8b-decahydro-1H-as-indacen-3-one
CID 117070550
[2-(methoxymethoxy)cyclopentyl]oxy-trimethylsilane
CID 141374602
(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylgermyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 12013197
4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 59734106
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidine-2,6-dione
CID 46844725
methyl (6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexene-1-carboxylate
CID 134964315
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one?
The IUPAC name of (1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one (CID 53381847) is (1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one.
What is the SMILES notation for (1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one?
The canonical SMILES for (1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one is COCO[C@@H]1C[C@@H]2CCCC3=C2[C@@H]1CCC(=O)CC[C@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one?
The InChIKey is AQTWIWDVDUNWIO-LLUDDFSJSA-N. The full InChI is InChI=1S/C23H40O4Si/c1-23(2,3)28(5,6)27-20-13-11-17(24)10-12-19-21(26-15-25-4)14-16-8-7-9-18(20)22(16)19/h16,19-21H,7-15H2,1-6H3/t16-,19+,20+,21+/m0/s1.
What are the key properties of (1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one?
(1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one has a molecular weight of 408.66 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tricyclo[6.6.1.04,15]pentadec-8(15)-en-12-one is sourced from PubChem (CID 53381847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).