methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate

C18H28O5Si — CID 71770390

IUPACmethyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
SMILESC=C1[C@H]2[C@@H]3[C@H](C[C@]2(C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@]13C(=O)OC
InChIInChI=1S/C18H28O5Si/c1-10-12-13-11(22-15(20)18(10,13)14(19)21-6)9-17(12,5)23-24(7,8)16(2,3)4/h11-13H,1,9H2,2-8H3/t11-,12-,13-,17-,18+/m0/s1
InChIKeySADHGXHUUNKMKA-HHDFAXHISA-N
MW352.50 g/mol
LogP3.06
Rot. Bonds3

About methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate

methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate (PubChem CID 71770390) has the molecular formula C18H28O5Si and a molecular weight of 352.50 g/mol. Its IUPAC name is methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
PubChem CID71770390
Molecular FormulaC18H28O5Si
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Namemethyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
SMILESC=C1[C@H]2[C@@H]3[C@H](C[C@]2(C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@]13C(=O)OC
InChIInChI=1S/C18H28O5Si/c1-10-12-13-11(22-15(20)18(10,13)14(19)21-6)9-17(12,5)23-24(7,8)16(2,3)4/h11-13H,1,9H2,2-8H3/t11-,12-,13-,17-,18+/m0/s1
InChIKeySADHGXHUUNKMKA-HHDFAXHISA-N
XLogP3.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,3S,6R,9S)-9-[[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methoxy]-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841529
(3aR,4S,6aS)-6,6-dimethyl-4-[(1S,2R)-2-methyl-1-triethylsilyloxybut-3-enyl]-3-prop-2-enyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 135068734
methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate
CID 154707326
CID 178270085
CID 178270085
CID 178270088
CID 178270088
(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione
CID 10126601
(1S,2R,6R,7R,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11440821
ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 11451881
(3aR,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3a,6a-dimethyl-6-methylidene-4,5-dihydro-1H-cyclopenta[c]furan-3-one
CID 57700939
methyl 2-[(3aS,4R,5S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 57700953
[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]methyl propanoate
CID 58682002
2-[(3aR,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetic acid
CID 89187015

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate?
The IUPAC name of methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate (CID 71770390) is methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate?
The canonical SMILES for methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate is C=C1[C@H]2[C@@H]3[C@H](C[C@]2(C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@]13C(=O)OC.
What is the InChIKey of methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate?
The InChIKey is SADHGXHUUNKMKA-HHDFAXHISA-N. The full InChI is InChI=1S/C18H28O5Si/c1-10-12-13-11(22-15(20)18(10,13)14(19)21-6)9-17(12,5)23-24(7,8)16(2,3)4/h11-13H,1,9H2,2-8H3/t11-,12-,13-,17-,18+/m0/s1.
What are the key properties of methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate?
methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-8-methyl-2-methylidene-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate is sourced from PubChem (CID 71770390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).