(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

C24H36O5Si — CID 10717613

IUPAC(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
SMILESCC1=CC(=O)[C@@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]4OC(=O)[C@H](C)[C@H]4[C@@H]3[C@]2(C)[C@@H]1O
InChIInChI=1S/C24H36O5Si/c1-12-9-16(25)15-11-17(29-30(7,8)23(3,4)5)14-10-18-19(13(2)22(27)28-18)20(14)24(15,6)21(12)26/h9,13,15,18-21,26H,10-11H2,1-8H3/t13-,15+,18-,19-,20-,21-,24-/m1/s1
InChIKeyBUPXFYGYYOEVHW-VZMPNPEMSA-N
MW432.63 g/mol
LogP4.38
Rot. Bonds2

About (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

(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 (PubChem CID 10717613) has the molecular formula C24H36O5Si and a molecular weight of 432.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10717613
Molecular FormulaC24H36O5Si
Molecular Weight432.63 g/mol
Exact Mass432.23
IUPAC Name(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
SMILESCC1=CC(=O)[C@@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]4OC(=O)[C@H](C)[C@H]4[C@@H]3[C@]2(C)[C@@H]1O
InChIInChI=1S/C24H36O5Si/c1-12-9-16(25)15-11-17(29-30(7,8)23(3,4)5)14-10-18-19(13(2)22(27)28-18)20(14)24(15,6)21(12)26/h9,13,15,18-21,26H,10-11H2,1-8H3/t13-,15+,18-,19-,20-,21-,24-/m1/s1
InChIKeyBUPXFYGYYOEVHW-VZMPNPEMSA-N
XLogP4.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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
(6R)-6-[(2S,8S,9S,13R,16R,17R)-11-hydroxy-2,8,17-trimethyl-19-oxo-6-oxatetracyclo[10.7.0.02,9.013,17]nonadec-1(12)-en-16-yl]-2-methyl-3-methylideneheptanoic acid
CID 155219734
(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,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
[(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC(=O)[C@@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]4OC(=O)[C@H](C)[C@H]4[C@@H]3[C@]2(C)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is BUPXFYGYYOEVHW-VZMPNPEMSA-N. The full InChI is InChI=1S/C24H36O5Si/c1-12-9-16(25)15-11-17(29-30(7,8)23(3,4)5)14-10-18-19(13(2)22(27)28-18)20(14)24(15,6)21(12)26/h9,13,15,18-21,26H,10-11H2,1-8H3/t13-,15+,18-,19-,20-,21-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.63 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10717613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).