methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate

C27H40O7Si — CID 10994751

IUPACmethyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate
SMILESCOC(=O)C[C@]1(OC)C(C)=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(=O)C[C@@H]4[C@H]3[C@]21C
InChIInChI=1S/C27H40O7Si/c1-15-10-19(28)18-13-21(34-35(8,9)25(2,3)4)16-11-20-17(12-22(29)33-20)24(16)26(18,5)27(15,32-7)14-23(30)31-6/h10,17-18,20,24H,11-14H2,1-9H3/t17-,18+,20-,24-,26-,27-/m0/s1
InChIKeyTZANJHHZXMOYCQ-KADGVFLUSA-N
MW504.70 g/mol
LogP4.72
Rot. Bonds5

About methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate

methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate (PubChem CID 10994751) has the molecular formula C27H40O7Si and a molecular weight of 504.70 g/mol. Its IUPAC name is methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate
PubChem CID10994751
Molecular FormulaC27H40O7Si
Molecular Weight504.70 g/mol
Exact Mass504.25
IUPAC Namemethyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate
SMILESCOC(=O)C[C@]1(OC)C(C)=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(=O)C[C@@H]4[C@H]3[C@]21C
InChIInChI=1S/C27H40O7Si/c1-15-10-19(28)18-13-21(34-35(8,9)25(2,3)4)16-11-20-17(12-22(29)33-20)24(16)26(18,5)27(15,32-7)14-23(30)31-6/h10,17-18,20,24H,11-14H2,1-9H3/t17-,18+,20-,24-,26-,27-/m0/s1
InChIKeyTZANJHHZXMOYCQ-KADGVFLUSA-N
XLogP4.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate with MolForge

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Related Compounds

(1R,2R,7S,12S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9,14-triene-3,6-dione
CID 11069984
(5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
CID 11132573
[(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate
CID 10872040
(3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 174065408
(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67577941
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 19358695
ethyl 15-[tert-butyl(dimethyl)silyl]oxy-8-oxo-7-oxatetracyclo[7.7.0.02,6.010,14]hexadeca-2(6),14-diene-9-carboxylate
CID 15054808
(3aS,4S,5S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10573641
(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70653983
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
methyl 2-[(2R,4R)-2-tert-butyl-3-(2-methoxy-2-oxoethyl)-4-methyl-1,3-oxazolidin-4-yl]acetate
CID 70997189
1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone
CID 102132037

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate (CID 10994751) is methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate is COC(=O)C[C@]1(OC)C(C)=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(=O)C[C@@H]4[C@H]3[C@]21C.
What is the InChIKey of methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate?
The InChIKey is TZANJHHZXMOYCQ-KADGVFLUSA-N. The full InChI is InChI=1S/C27H40O7Si/c1-15-10-19(28)18-13-21(34-35(8,9)25(2,3)4)16-11-20-17(12-22(29)33-20)24(16)26(18,5)27(15,32-7)14-23(30)31-6/h10,17-18,20,24H,11-14H2,1-9H3/t17-,18+,20-,24-,26-,27-/m0/s1.
What are the key properties of methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate?
methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate has a molecular weight of 504.70 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,3S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyl-6,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-3-yl]acetate is sourced from PubChem (CID 10994751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).