dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate

C24H36O10Si — CID 11135032

IUPACdimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CC(=O)[C@H]2CC[C@H]3OC(=O)[C@@H]([C@H]1O[Si](C)(C)C(C)(C)C)[C@@]23C(=O)OC
InChIInChI=1S/C24H36O10Si/c1-23(2,3)35(7,8)34-18-12(16(19(26)30-4)20(27)31-5)11-14(25)13-9-10-15-24(13,22(29)32-6)17(18)21(28)33-15/h12-13,15-18H,9-11H2,1-8H3/t12-,13-,15-,17-,18+,24-/m1/s1
InChIKeyJUPKTLPDXKCMJL-UWWQAVARSA-N
MW512.63 g/mol
LogP2.04
Rot. Bonds6

About dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate

dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate (PubChem CID 11135032) has the molecular formula C24H36O10Si and a molecular weight of 512.63 g/mol. Its IUPAC name is dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate
PubChem CID11135032
Molecular FormulaC24H36O10Si
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Namedimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CC(=O)[C@H]2CC[C@H]3OC(=O)[C@@H]([C@H]1O[Si](C)(C)C(C)(C)C)[C@@]23C(=O)OC
InChIInChI=1S/C24H36O10Si/c1-23(2,3)35(7,8)34-18-12(16(19(26)30-4)20(27)31-5)11-14(25)13-9-10-15-24(13,22(29)32-6)17(18)21(28)33-15/h12-13,15-18H,9-11H2,1-8H3/t12-,13-,15-,17-,18+,24-/m1/s1
InChIKeyJUPKTLPDXKCMJL-UWWQAVARSA-N
XLogP2.04
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate with MolForge

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Related Compounds

(1R,6S,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
CID 101585001
(1R,6R,7S,11S,12R)-6-acetyl-6,11-dimethyl-12-tri(propan-2-yl)silyloxy-4,8-dioxatricyclo[5.3.3.01,7]tridecane-3,9-dione
CID 177452754

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate (CID 11135032) is dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H]1CC(=O)[C@H]2CC[C@H]3OC(=O)[C@@H]([C@H]1O[Si](C)(C)C(C)(C)C)[C@@]23C(=O)OC.
What is the InChIKey of dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate?
The InChIKey is JUPKTLPDXKCMJL-UWWQAVARSA-N. The full InChI is InChI=1S/C24H36O10Si/c1-23(2,3)35(7,8)34-18-12(16(19(26)30-4)20(27)31-5)11-14(25)13-9-10-15-24(13,22(29)32-6)17(18)21(28)33-15/h12-13,15-18H,9-11H2,1-8H3/t12-,13-,15-,17-,18+,24-/m1/s1.
What are the key properties of dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate?
dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate has a molecular weight of 512.63 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,4R,7S,10S,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-12-methoxycarbonyl-2,8-dioxo-3-oxatricyclo[5.4.1.04,12]dodecan-10-yl]propanedioate is sourced from PubChem (CID 11135032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).