(2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one

C22H42O7Si — CID 11201699

IUPAC(2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@H](OCOC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCOC)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C22H42O7Si/c1-9-10-12-17(26-15-24-5)21(29-30(7,8)22(2,3)4)20(27-16-25-6)18-13-11-14-19(23)28-18/h11,14,17-18,20-21H,9-10,12-13,15-16H2,1-8H3/t17-,18+,20+,21+/m0/s1
InChIKeyFPKMNHCWSFYZQB-UYWIDEMCSA-N
MW446.66 g/mol
LogP4.42
Rot. Bonds14

About (2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one

(2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one (PubChem CID 11201699) has the molecular formula C22H42O7Si and a molecular weight of 446.66 g/mol. Its IUPAC name is (2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one
PubChem CID11201699
Molecular FormulaC22H42O7Si
Molecular Weight446.66 g/mol
Exact Mass446.27
IUPAC Name(2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@H](OCOC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCOC)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C22H42O7Si/c1-9-10-12-17(26-15-24-5)21(29-30(7,8)22(2,3)4)20(27-16-25-6)18-13-11-14-19(23)28-18/h11,14,17-18,20-21H,9-10,12-13,15-16H2,1-8H3/t17-,18+,20+,21+/m0/s1
InChIKeyFPKMNHCWSFYZQB-UYWIDEMCSA-N
XLogP4.42
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 16066828
methyl (E)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 12192990
methyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]but-2-enoate
CID 44397378
methyl (E)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 14656184
methyl (Z)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 44397488
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
(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
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
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-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one (CID 11201699) is (2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one is CCCC[C@H](OCOC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCOC)[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one?
The InChIKey is FPKMNHCWSFYZQB-UYWIDEMCSA-N. The full InChI is InChI=1S/C22H42O7Si/c1-9-10-12-17(26-15-24-5)21(29-30(7,8)22(2,3)4)20(27-16-25-6)18-13-11-14-19(23)28-18/h11,14,17-18,20-21H,9-10,12-13,15-16H2,1-8H3/t17-,18+,20+,21+/m0/s1.
What are the key properties of (2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one has a molecular weight of 446.66 g/mol, XLogP of 4.42, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(methoxymethoxy)heptyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11201699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).