(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

C23H32O5Si — CID 10982620

IUPAC(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
SMILESCC1=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@@]2(C)C1=O
InChIInChI=1S/C23H32O5Si/c1-12-8-16(24)15-11-18(28-29(6,7)22(2,3)4)13-9-17-14(10-19(25)27-17)20(13)23(15,5)21(12)26/h8,14-15,17,20H,9-11H2,1-7H3/t14-,15+,17-,20-,23-/m0/s1
InChIKeyQTQOACVMLOVGSF-GAWNYLCOSA-N
MW416.59 g/mol
LogP4.34
Rot. Bonds2

About (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

(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 (PubChem CID 10982620) has the molecular formula C23H32O5Si and a molecular weight of 416.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10982620
Molecular FormulaC23H32O5Si
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC Name(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
SMILESCC1=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@@]2(C)C1=O
InChIInChI=1S/C23H32O5Si/c1-12-8-16(24)15-11-18(28-29(6,7)22(2,3)4)13-9-17-14(10-19(25)27-17)20(13)23(15,5)21(12)26/h8,14-15,17,20H,9-11H2,1-7H3/t14-,15+,17-,20-,23-/m0/s1
InChIKeyQTQOACVMLOVGSF-GAWNYLCOSA-N
XLogP4.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone
CID 10979942
(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
(3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68010310
(3aR,4R,5R,6aS)-4-[(E)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-oxooct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 88552314
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=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@@]2(C)C1=O.
What is the InChIKey of (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?
The InChIKey is QTQOACVMLOVGSF-GAWNYLCOSA-N. The full InChI is InChI=1S/C23H32O5Si/c1-12-8-16(24)15-11-18(28-29(6,7)22(2,3)4)13-9-17-14(10-19(25)27-17)20(13)23(15,5)21(12)26/h8,14-15,17,20H,9-11H2,1-7H3/t14-,15+,17-,20-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.59 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10982620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).