(1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one

C28H48O5Si — CID 102362436

IUPAC(1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one
SMILESC=C1C[C@]23C[C@H]1C[C@H](OCOC)[C@H]2[C@@]1(CCCC(C)(C)[C@H]1CO[Si](C)(C)C(C)(C)C)COC3=O
InChIInChI=1S/C28H48O5Si/c1-19-14-28-15-20(19)13-21(32-18-30-7)23(28)27(17-31-24(28)29)12-10-11-26(5,6)22(27)16-33-34(8,9)25(2,3)4/h20-23H,1,10-18H2,2-9H3/t20-,21+,22-,23+,27+,28+/m1/s1
InChIKeyRPCVFJYYPOEEQQ-CUWXCGENSA-N
MW492.77 g/mol
LogP6.34
Rot. Bonds6

About (1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one

(1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one (PubChem CID 102362436) has the molecular formula C28H48O5Si and a molecular weight of 492.77 g/mol. Its IUPAC name is (1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one.

Molecular Properties

Compound Name(1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one
PubChem CID102362436
Molecular FormulaC28H48O5Si
Molecular Weight492.77 g/mol
Exact Mass492.33
IUPAC Name(1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one
SMILESC=C1C[C@]23C[C@H]1C[C@H](OCOC)[C@H]2[C@@]1(CCCC(C)(C)[C@H]1CO[Si](C)(C)C(C)(C)C)COC3=O
InChIInChI=1S/C28H48O5Si/c1-19-14-28-15-20(19)13-21(32-18-30-7)23(28)27(17-31-24(28)29)12-10-11-26(5,6)22(27)16-33-34(8,9)25(2,3)4/h20-23H,1,10-18H2,2-9H3/t20-,21+,22-,23+,27+,28+/m1/s1
InChIKeyRPCVFJYYPOEEQQ-CUWXCGENSA-N
XLogP6.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.77
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one with MolForge

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Related Compounds

(6R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,10-dimethyl-2-oxaspiro[5.5]undecan-3-one
CID 56595472
tert-butyl-[[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]methoxy]-dimethylsilane
CID 102362431
(1R,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2-methyl-7-methylidenebicyclo[3.2.0]heptane-6,6-dicarbaldehyde
CID 71770386
2-[(1R,2S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-2-bicyclo[2.2.2]octanyl]acetaldehyde
CID 25053673
(5R,7R)-2'-[tert-butyl(dimethyl)silyl]oxy-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-3',3'-dimethylspiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,1'-cyclohexane]-1-one
CID 102362432
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethylpyrrolidin-2-one
CID 91799042
(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
[(1S,8S,9S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 146159737
[(1R,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)cyclopentyl]methanol
CID 172645705
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,5-dihydropyridin-6-one
CID 11357288
(2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 59439223
12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 85366146

Frequently Asked Questions

What is the IUPAC name of (1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one?
The IUPAC name of (1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one (CID 102362436) is (1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one.
What is the SMILES notation for (1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one?
The canonical SMILES for (1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one is C=C1C[C@]23C[C@H]1C[C@H](OCOC)[C@H]2[C@@]1(CCCC(C)(C)[C@H]1CO[Si](C)(C)C(C)(C)C)COC3=O.
What is the InChIKey of (1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one?
The InChIKey is RPCVFJYYPOEEQQ-CUWXCGENSA-N. The full InChI is InChI=1S/C28H48O5Si/c1-19-14-28-15-20(19)13-21(32-18-30-7)23(28)27(17-31-24(28)29)12-10-11-26(5,6)22(27)16-33-34(8,9)25(2,3)4/h20-23H,1,10-18H2,2-9H3/t20-,21+,22-,23+,27+,28+/m1/s1.
What are the key properties of (1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one?
(1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one has a molecular weight of 492.77 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2'R,5S,6S,7S,9S)-2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-3',3'-dimethyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2-one is sourced from PubChem (CID 102362436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).