(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

C25H36O4Si — CID 11069984

IUPAC(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
SMILESCC1=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(C)=C(C)[C@@H]4[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C25H36O4Si/c1-13-10-18(26)17-12-19(29-30(8,9)24(4,5)6)16-11-20-21(14(2)15(3)28-20)22(16)25(17,7)23(13)27/h10,17,20-22H,11-12H2,1-9H3/t17-,20+,21+,22+,25+/m1/s1
InChIKeyOKMMTUCHTHXECC-BVMUCEKZSA-N
MW428.65 g/mol
LogP5.72
Rot. Bonds2

About (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

(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 (PubChem CID 11069984) has the molecular formula C25H36O4Si and a molecular weight of 428.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11069984
Molecular FormulaC25H36O4Si
Molecular Weight428.65 g/mol
Exact Mass428.24
IUPAC Name(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
SMILESCC1=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(C)=C(C)[C@@H]4[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C25H36O4Si/c1-13-10-18(26)17-12-19(29-30(8,9)24(4,5)6)16-11-20-21(14(2)15(3)28-20)22(16)25(17,7)23(13)27/h10,17,20-22H,11-12H2,1-9H3/t17-,20+,21+,22+,25+/m1/s1
InChIKeyOKMMTUCHTHXECC-BVMUCEKZSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
[(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
(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
(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 135037738
11-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,3b,9b,10-hexahydro-1H-indeno[4,5-c]chromen-4-one
CID 14655750
(2R)-2-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopent-2-en-1-yl]cyclohexan-1-one
CID 124827096
tert-butyl-[[(1R,5S,13S)-3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-6,8,11-trien-8-yl]oxy]-dimethylsilane
CID 11461785
tert-butyl-[[(1R,5R,6R)-4,6-dimethyl-2,7-dioxabicyclo[3.2.0]hept-3-en-3-yl]oxy]-dimethylsilane
CID 10563054
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-2H-furan-5-one
CID 161197599
tert-butyl-[(2,4-dimethyl-2,3-dihydrofuran-5-yl)oxy]-dimethylsilane
CID 10537347
1-[6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-phenyl-4,7-dihydro-3aH-cyclohepta[b]furan-3-yl]ethanone
CID 102132037
tert-butyl-[(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane
CID 11652059

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(C)=C(C)[C@@H]4[C@H]3[C@@]2(C)C1=O.
What is the InChIKey of (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?
The InChIKey is OKMMTUCHTHXECC-BVMUCEKZSA-N. The full InChI is InChI=1S/C25H36O4Si/c1-13-10-18(26)17-12-19(29-30(8,9)24(4,5)6)16-11-20-21(14(2)15(3)28-20)22(16)25(17,7)23(13)27/h10,17,20-22H,11-12H2,1-9H3/t17-,20+,21+,22+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.65 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11069984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).