(1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one

C20H34O4Si — CID 53468895

IUPAC(1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one
SMILESCC1(C)OC(=O)[C@]2(CO[Si](C)(C)C(C)(C)C)[C@H]3CCC[C@H]4CO[C@@]12[C@H]43
InChIInChI=1S/C20H34O4Si/c1-17(2,3)25(6,7)23-12-19-14-10-8-9-13-11-22-20(19,15(13)14)18(4,5)24-16(19)21/h13-15H,8-12H2,1-7H3/t13-,14-,15+,19-,20-/m0/s1
InChIKeyHHZHNRAYPYREGB-ARBHJEQISA-N
MW366.57 g/mol
LogP4.15
Rot. Bonds3

About (1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one

(1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one (PubChem CID 53468895) has the molecular formula C20H34O4Si and a molecular weight of 366.57 g/mol. Its IUPAC name is (1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one.

Molecular Properties

Compound Name(1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one
PubChem CID53468895
Molecular FormulaC20H34O4Si
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name(1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one
SMILESCC1(C)OC(=O)[C@]2(CO[Si](C)(C)C(C)(C)C)[C@H]3CCC[C@H]4CO[C@@]12[C@H]43
InChIInChI=1S/C20H34O4Si/c1-17(2,3)25(6,7)23-12-19-14-10-8-9-13-11-22-20(19,15(13)14)18(4,5)24-16(19)21/h13-15H,8-12H2,1-7H3/t13-,14-,15+,19-,20-/m0/s1
InChIKeyHHZHNRAYPYREGB-ARBHJEQISA-N
XLogP4.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one with MolForge

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Related Compounds

2,6-bis[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10928807
tert-butyl-[[(1S,5R)-6,6-dimethyl-2-methylidene-1-bicyclo[3.1.0]hexanyl]methoxy]-dimethylsilane
CID 99771555
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 10828234
(3R,3aS,6aR)-6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethyl-3-hydroxy-3,6-dihydro-2H-furo[3,2-b]furan-5-one
CID 101202646
(4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxetan-2-one
CID 162507915
[(2S,3R,4S)-3-bromo-2,4-dimethyloxolan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 11336259
methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
CID 45102958
(3R,3aS,6R,6aR)-6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-3,3a,4,5-tetrahydro-2H-cyclopenta[b]furan-6-ol
CID 135068634
methyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11694918
methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate
CID 24755703
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentane-1,2-dione
CID 101218952
1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628559

Frequently Asked Questions

What is the IUPAC name of (1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one?
The IUPAC name of (1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one (CID 53468895) is (1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one.
What is the SMILES notation for (1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one?
The canonical SMILES for (1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one is CC1(C)OC(=O)[C@]2(CO[Si](C)(C)C(C)(C)C)[C@H]3CCC[C@H]4CO[C@@]12[C@H]43.
What is the InChIKey of (1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one?
The InChIKey is HHZHNRAYPYREGB-ARBHJEQISA-N. The full InChI is InChI=1S/C20H34O4Si/c1-17(2,3)25(6,7)23-12-19-14-10-8-9-13-11-22-20(19,15(13)14)18(4,5)24-16(19)21/h13-15H,8-12H2,1-7H3/t13-,14-,15+,19-,20-/m0/s1.
What are the key properties of (1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one?
(1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one has a molecular weight of 366.57 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8S,9S,13S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,12-dimethyl-2,11-dioxatetracyclo[6.4.1.01,9.04,13]tridecan-10-one is sourced from PubChem (CID 53468895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).