(2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one

C21H38O5Si — CID 11246533

IUPAC(2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C21H38O5Si/c1-9-10-12-16-18(25-21(5,6)24-16)19(15-13-11-14-17(22)23-15)26-27(7,8)20(2,3)4/h11,14-16,18-19H,9-10,12-13H2,1-8H3/t15-,16+,18-,19-/m1/s1
InChIKeyJJENUPPXURFDLN-UKBAYJJMSA-N
MW398.62 g/mol
LogP4.96
Rot. Bonds7

About (2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one

(2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one (PubChem CID 11246533) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is (2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
PubChem CID11246533
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name(2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C21H38O5Si/c1-9-10-12-16-18(25-21(5,6)24-16)19(15-13-11-14-17(22)23-15)26-27(7,8)20(2,3)4/h11,14-16,18-19H,9-10,12-13H2,1-8H3/t15-,16+,18-,19-/m1/s1
InChIKeyJJENUPPXURFDLN-UKBAYJJMSA-N
XLogP4.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

methyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]but-2-enoate
CID 44397378
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
octyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate
CID 101185873
ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11416659
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 13006406
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
CID 46184746
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one (CID 11246533) is (2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one is CCCC[C@@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one?
The InChIKey is JJENUPPXURFDLN-UKBAYJJMSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-9-10-12-16-18(25-21(5,6)24-16)19(15-13-11-14-17(22)23-15)26-27(7,8)20(2,3)4/h11,14-16,18-19H,9-10,12-13H2,1-8H3/t15-,16+,18-,19-/m1/s1.
What are the key properties of (2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one?
(2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one has a molecular weight of 398.62 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11246533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).