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

C25H36O6Si — CID 10961550

IUPAC[(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)C(=O)[C@@]2(C)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)=C1C[C@@H]3OC(=O)C[C@@H]3[C@H]12
InChIInChI=1S/C25H36O6Si/c1-13-9-20(29-14(2)26)17-12-19(31-32(7,8)24(3,4)5)15-10-18-16(11-21(27)30-18)22(15)25(17,6)23(13)28/h9,16-18,20,22H,10-12H2,1-8H3/t16-,17+,18-,20+,22-,25-/m0/s1
InChIKeyROJRBPVODDYUQB-RICRHEEISA-N
MW460.64 g/mol
LogP4.70
Rot. Bonds3

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

[(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate (PubChem CID 10961550) has the molecular formula C25H36O6Si and a molecular weight of 460.64 g/mol. Its IUPAC name is [(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate
PubChem CID10961550
Molecular FormulaC25H36O6Si
Molecular Weight460.64 g/mol
Exact Mass460.23
IUPAC Name[(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(C)C(=O)[C@@]2(C)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)=C1C[C@@H]3OC(=O)C[C@@H]3[C@H]12
InChIInChI=1S/C25H36O6Si/c1-13-9-20(29-14(2)26)17-12-19(31-32(7,8)24(3,4)5)15-10-18-16(11-21(27)30-18)22(15)25(17,6)23(13)28/h9,16-18,20,22H,10-12H2,1-8H3/t16-,17+,18-,20+,22-,25-/m0/s1
InChIKeyROJRBPVODDYUQB-RICRHEEISA-N
XLogP4.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,3R,7R,12R,15R,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-6,14-dione
CID 134903399
(2S,7R,12R,15R,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 135048330
(1R,2R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 10982620
(1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione
CID 11069801
(1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 15807306
(1S,2S,7R,12R,15R,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 10598752
(1R,2S,3R,7R,12R,15R,16R)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-6,14-dione
CID 10717613
[(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
(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione
CID 10905871
(1R,2R,7S,12S,15R,16S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 10950056
[(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate
CID 10971485
(2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6,14-trione
CID 10972054

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate?
The IUPAC name of [(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate (CID 10961550) is [(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate.
What is the SMILES notation for [(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate?
The canonical SMILES for [(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate is CC(=O)O[C@@H]1C=C(C)C(=O)[C@@]2(C)[C@@H]1CC(O[Si](C)(C)C(C)(C)C)=C1C[C@@H]3OC(=O)C[C@@H]3[C@H]12.
What is the InChIKey of [(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate?
The InChIKey is ROJRBPVODDYUQB-RICRHEEISA-N. The full InChI is InChI=1S/C25H36O6Si/c1-13-9-20(29-14(2)26)17-12-19(31-32(7,8)24(3,4)5)15-10-18-16(11-21(27)30-18)22(15)25(17,6)23(13)28/h9,16-18,20,22H,10-12H2,1-8H3/t16-,17+,18-,20+,22-,25-/m0/s1.
What are the key properties of [(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate?
[(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate has a molecular weight of 460.64 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3,14-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-6-yl] acetate is sourced from PubChem (CID 10961550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).