(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

C22H34O3Si — CID 134872890

IUPAC(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
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C3=CC=CCC3)C3C(=O)OC[C@@]1(C)[C@@H]32
InChIInChI=1S/C22H34O3Si/c1-20(2,3)26(5,6)25-16-12-13-22(15-10-8-7-9-11-15)17-18(22)21(16,4)14-24-19(17)23/h7-8,10,16-18H,9,11-14H2,1-6H3/t16-,17?,18+,21+,22-/m0/s1
InChIKeyVFCNKZJFALNURL-ISDOGOIWSA-N
MW374.60 g/mol
LogP5.24
Rot. Bonds3

About (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

(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 (PubChem CID 134872890) has the molecular formula C22H34O3Si and a molecular weight of 374.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134872890
Molecular FormulaC22H34O3Si
Molecular Weight374.60 g/mol
Exact Mass374.23
IUPAC Name(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
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C3=CC=CCC3)C3C(=O)OC[C@@]1(C)[C@@H]32
InChIInChI=1S/C22H34O3Si/c1-20(2,3)26(5,6)25-16-12-13-22(15-10-8-7-9-11-15)17-18(22)21(16,4)14-24-19(17)23/h7-8,10,16-18H,9,11-14H2,1-6H3/t16-,17?,18+,21+,22-/m0/s1
InChIKeyVFCNKZJFALNURL-ISDOGOIWSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze (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 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,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
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
methyl (1S,3S)-13-[tert-butyl(dimethyl)silyl]oxytetracyclo[8.4.0.01,3.04,9]tetradeca-4,9-diene-3-carboxylate
CID 25187383
ethyl (1S,2R,4aS,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 71545847
ethyl (1S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 177512481
ethyl (1S,4aS,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 177558589

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C3=CC=CCC3)C3C(=O)OC[C@@]1(C)[C@@H]32.
What is the InChIKey of (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?
The InChIKey is VFCNKZJFALNURL-ISDOGOIWSA-N. The full InChI is InChI=1S/C22H34O3Si/c1-20(2,3)26(5,6)25-16-12-13-22(15-10-8-7-9-11-15)17-18(22)21(16,4)14-24-19(17)23/h7-8,10,16-18H,9,11-14H2,1-6H3/t16-,17?,18+,21+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.60 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134872890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).