(1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one

C22H34O3Si — CID 134916294

IUPAC(1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC2=C3CCC=C[C@@H]3[C@@H]3C(=O)OC[C@@]1(C)[C@H]23
InChIInChI=1S/C22H34O3Si/c1-21(2,3)26(5,6)25-17-12-11-16-14-9-7-8-10-15(14)18-19(16)22(17,4)13-24-20(18)23/h8,10,15,17-19H,7,9,11-13H2,1-6H3/t15-,17-,18-,19+,22+/m0/s1
InChIKeyZJQUDBANIBZXFQ-JGFQCWQPSA-N
MW374.60 g/mol
LogP5.24
Rot. Bonds2

About (1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one

(1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one (PubChem CID 134916294) has the molecular formula C22H34O3Si and a molecular weight of 374.60 g/mol. Its IUPAC name is (1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one.

Molecular Properties

Compound Name(1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one
PubChem CID134916294
Molecular FormulaC22H34O3Si
Molecular Weight374.60 g/mol
Exact Mass374.23
IUPAC Name(1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC2=C3CCC=C[C@@H]3[C@@H]3C(=O)OC[C@@]1(C)[C@H]23
InChIInChI=1S/C22H34O3Si/c1-21(2,3)26(5,6)25-17-12-11-16-14-9-7-8-10-15(14)18-19(16)22(17,4)13-24-20(18)23/h8,10,15,17-19H,7,9,11-13H2,1-6H3/t15-,17-,18-,19+,22+/m0/s1
InChIKeyZJQUDBANIBZXFQ-JGFQCWQPSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.60
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one with MolForge

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Related Compounds

ethyl (1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 71546756
(1S,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-10-cyclohexa-1,3-dien-1-yl-6-methyl-4-oxatricyclo[4.4.0.02,10]decan-3-one
CID 134872890
ethyl (1'S,2'S,3'S,9'R,10'R,13'S,14'S)-6'-[tert-butyl(dimethyl)silyl]oxy-14'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,15'-tetracyclo[7.4.1.110,13.02,7]pentadeca-6,11-diene]-3'-carboxylate
CID 146020459
(3aR,5aR,6S,8S,9aR,9bR)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-5,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
CID 166441854
[(1S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 18641959
[(1S,3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18641960
[(1S,3S,4aS,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-5-(3-ethoxy-3-oxopropyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 54164599
[(1S,4aS,7S,8S,8aR)-8-[2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,3,7-trimethyl-2,4,4a,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 67906231
methyl 2-[(3S,7S,8R,9S,10S,13S,14S)-7-methoxy-10-methyl-3-tri(propan-2-yl)silyloxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]acetate
CID 140971570
ethyl (3S)-3-[(3aR,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanoate
CID 173763166
ethyl 3-[(3aR,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanoate
CID 173763167
ethyl (3R)-3-[(3aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanoate
CID 173839443

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one?
The IUPAC name of (1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one (CID 134916294) is (1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one.
What is the SMILES notation for (1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one?
The canonical SMILES for (1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC2=C3CCC=C[C@@H]3[C@@H]3C(=O)OC[C@@]1(C)[C@H]23.
What is the InChIKey of (1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one?
The InChIKey is ZJQUDBANIBZXFQ-JGFQCWQPSA-N. The full InChI is InChI=1S/C22H34O3Si/c1-21(2,3)26(5,6)25-17-12-11-16-14-9-7-8-10-15(14)18-19(16)22(17,4)13-24-20(18)23/h8,10,15,17-19H,7,9,11-13H2,1-6H3/t15-,17-,18-,19+,22+/m0/s1.
What are the key properties of (1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one?
(1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one has a molecular weight of 374.60 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,15R,16S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-9,13-dien-2-one is sourced from PubChem (CID 134916294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).