(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

C24H34O5Si — CID 10950056

IUPAC(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
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)C1=O
InChIInChI=1S/C24H34O5Si/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/h9,13,15,18-20H,10-11H2,1-8H3/t13-,15-,18+,19+,20+,24+/m1/s1
InChIKeyZIDQIXJIXITLFL-WGAZIGSISA-N
MW430.62 g/mol
LogP4.58
Rot. Bonds2

About (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

(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 (PubChem CID 10950056) has the molecular formula C24H34O5Si and a molecular weight of 430.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10950056
Molecular FormulaC24H34O5Si
Molecular Weight430.62 g/mol
Exact Mass430.22
IUPAC Name(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
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)C1=O
InChIInChI=1S/C24H34O5Si/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/h9,13,15,18-20H,10-11H2,1-8H3/t13-,15-,18+,19+,20+,24+/m1/s1
InChIKeyZIDQIXJIXITLFL-WGAZIGSISA-N
XLogP4.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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,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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)C1=O.
What is the InChIKey of (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?
The InChIKey is ZIDQIXJIXITLFL-WGAZIGSISA-N. The full InChI is InChI=1S/C24H34O5Si/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/h9,13,15,18-20H,10-11H2,1-8H3/t13-,15-,18+,19+,20+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.62 g/mol, XLogP of 4.58, 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,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 is sourced from PubChem (CID 10950056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).