(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one

C33H54O7Si — CID 10952081

IUPAC(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one
SMILESCOc1ccc(CO[C@@H]2CC(=O)O[C@H]([C@H](C)C(=O)[C@@]3(C)O[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)CC[C@@H]2C)cc1
InChIInChI=1S/C33H54O7Si/c1-21(2)27(40-41(10,11)32(5,6)7)18-29-33(8,39-29)31(35)23(4)26-17-12-22(3)28(19-30(34)38-26)37-20-24-13-15-25(36-9)16-14-24/h13-16,21-23,26-29H,12,17-20H2,1-11H3/t22-,23-,26-,27-,28+,29+,33-/m0/s1
InChIKeyRQKGZDSQOFUOIL-AIQVWXEGSA-N
MW590.87 g/mol
LogP7.11
Rot. Bonds12

About (4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one

(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one (PubChem CID 10952081) has the molecular formula C33H54O7Si and a molecular weight of 590.87 g/mol. Its IUPAC name is (4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one.

Molecular Properties

Compound Name(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one
PubChem CID10952081
Molecular FormulaC33H54O7Si
Molecular Weight590.87 g/mol
Exact Mass590.36
IUPAC Name(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one
SMILESCOc1ccc(CO[C@@H]2CC(=O)O[C@H]([C@H](C)C(=O)[C@@]3(C)O[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)CC[C@@H]2C)cc1
InChIInChI=1S/C33H54O7Si/c1-21(2)27(40-41(10,11)32(5,6)7)18-29-33(8,39-29)31(35)23(4)26-17-12-22(3)28(19-30(34)38-26)37-20-24-13-15-25(36-9)16-14-24/h13-16,21-23,26-29H,12,17-20H2,1-11H3/t22-,23-,26-,27-,28+,29+,33-/m0/s1
InChIKeyRQKGZDSQOFUOIL-AIQVWXEGSA-N
XLogP7.11
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one?
The IUPAC name of (4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one (CID 10952081) is (4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one.
What is the SMILES notation for (4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one?
The canonical SMILES for (4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one is COc1ccc(CO[C@@H]2CC(=O)O[C@H]([C@H](C)C(=O)[C@@]3(C)O[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)CC[C@@H]2C)cc1.
What is the InChIKey of (4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one?
The InChIKey is RQKGZDSQOFUOIL-AIQVWXEGSA-N. The full InChI is InChI=1S/C33H54O7Si/c1-21(2)27(40-41(10,11)32(5,6)7)18-29-33(8,39-29)31(35)23(4)26-17-12-22(3)28(19-30(34)38-26)37-20-24-13-15-25(36-9)16-14-24/h13-16,21-23,26-29H,12,17-20H2,1-11H3/t22-,23-,26-,27-,28+,29+,33-/m0/s1.
What are the key properties of (4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one?
(4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one has a molecular weight of 590.87 g/mol, XLogP of 7.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,8S)-8-[(2S)-1-[(2S,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one is sourced from PubChem (CID 10952081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).