[(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate

C27H40O7Si — CID 44517886

IUPAC[(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OC[C@]1(C2=CC=C[C@@](C)(OC(C)=O)C2=O)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C1=O
InChIInChI=1S/C27H40O7Si/c1-11-21(29)32-17-27(19-13-12-15-26(8,22(19)30)33-18(2)28)16-14-20(25(6,7)23(27)31)34-35(9,10)24(3,4)5/h11-13,15,20H,1,14,16-17H2,2-10H3/t20-,26+,27-/m0/s1
InChIKeyHVDWJRTZBZZVJA-BAURHKQJSA-N
MW504.70 g/mol
LogP4.87
Rot. Bonds7

About [(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate

[(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate (PubChem CID 44517886) has the molecular formula C27H40O7Si and a molecular weight of 504.70 g/mol. Its IUPAC name is [(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate
PubChem CID44517886
Molecular FormulaC27H40O7Si
Molecular Weight504.70 g/mol
Exact Mass504.25
IUPAC Name[(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OC[C@]1(C2=CC=C[C@@](C)(OC(C)=O)C2=O)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C1=O
InChIInChI=1S/C27H40O7Si/c1-11-21(29)32-17-27(19-13-12-15-26(8,22(19)30)33-18(2)28)16-14-20(25(6,7)23(27)31)34-35(9,10)24(3,4)5/h11-13,15,20H,1,14,16-17H2,2-10H3/t20-,26+,27-/m0/s1
InChIKeyHVDWJRTZBZZVJA-BAURHKQJSA-N
XLogP4.87
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate?
The IUPAC name of [(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate (CID 44517886) is [(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate.
What is the SMILES notation for [(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate?
The canonical SMILES for [(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate is C=CC(=O)OC[C@]1(C2=CC=C[C@@](C)(OC(C)=O)C2=O)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C1=O.
What is the InChIKey of [(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate?
The InChIKey is HVDWJRTZBZZVJA-BAURHKQJSA-N. The full InChI is InChI=1S/C27H40O7Si/c1-11-21(29)32-17-27(19-13-12-15-26(8,22(19)30)33-18(2)28)16-14-20(25(6,7)23(27)31)34-35(9,10)24(3,4)5/h11-13,15,20H,1,14,16-17H2,2-10H3/t20-,26+,27-/m0/s1.
What are the key properties of [(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate?
[(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate has a molecular weight of 504.70 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-1-[(5R)-5-acetyloxy-5-methyl-6-oxocyclohexa-1,3-dien-1-yl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxocyclohexyl]methyl prop-2-enoate is sourced from PubChem (CID 44517886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).