(1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione

C22H38NO9PSi — CID 162397439

IUPAC(1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione
SMILESCOP(=O)(CC(=O)[C@H](C)C[C@@H]1OC(=O)C23CO[Si](C(C)C)(C(C)C)O[C@]12[C@@H](C)C(=O)N3C)OC
InChIInChI=1S/C22H38NO9PSi/c1-13(2)34(14(3)4)30-12-21-20(26)31-18(22(21,32-34)16(6)19(25)23(21)7)10-15(5)17(24)11-33(27,28-8)29-9/h13-16,18H,10-12H2,1-9H3/t15-,16+,18+,21?,22-/m1/s1
InChIKeyMKVNBGUUYCUNFM-CJWMSRJCSA-N
MW519.60 g/mol
LogP2.89
Rot. Bonds9

About (1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione

(1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione (PubChem CID 162397439) has the molecular formula C22H38NO9PSi and a molecular weight of 519.60 g/mol. Its IUPAC name is (1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione.

Molecular Properties

Compound Name(1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione
PubChem CID162397439
Molecular FormulaC22H38NO9PSi
Molecular Weight519.60 g/mol
Exact Mass519.21
IUPAC Name(1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione
SMILESCOP(=O)(CC(=O)[C@H](C)C[C@@H]1OC(=O)C23CO[Si](C(C)C)(C(C)C)O[C@]12[C@@H](C)C(=O)N3C)OC
InChIInChI=1S/C22H38NO9PSi/c1-13(2)34(14(3)4)30-12-21-20(26)31-18(22(21,32-34)16(6)19(25)23(21)7)10-15(5)17(24)11-33(27,28-8)29-9/h13-16,18H,10-12H2,1-9H3/t15-,16+,18+,21?,22-/m1/s1
InChIKeyMKVNBGUUYCUNFM-CJWMSRJCSA-N
XLogP2.89
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione with MolForge

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Related Compounds

(2R)-3-[(1S,9R,10S)-7,9-dimethyl-8,12-dioxo-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecan-10-yl]-2-methylpropanal
CID 134940352
tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 162397437
(3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 162397438
(2R)-3-[(1S,6S,9R,10S)-7,9-dimethyl-8,12-dioxo-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecan-10-yl]-2-methylpropanal
CID 23630641
(2R)-3-[(1R,6S,9R,10S)-7,9-dimethyl-8,12-dioxo-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecan-10-yl]-2-methylpropanal
CID 24944047

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione?
The IUPAC name of (1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione (CID 162397439) is (1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione.
What is the SMILES notation for (1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione?
The canonical SMILES for (1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione is COP(=O)(CC(=O)[C@H](C)C[C@@H]1OC(=O)C23CO[Si](C(C)C)(C(C)C)O[C@]12[C@@H](C)C(=O)N3C)OC.
What is the InChIKey of (1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione?
The InChIKey is MKVNBGUUYCUNFM-CJWMSRJCSA-N. The full InChI is InChI=1S/C22H38NO9PSi/c1-13(2)34(14(3)4)30-12-21-20(26)31-18(22(21,32-34)16(6)19(25)23(21)7)10-15(5)17(24)11-33(27,28-8)29-9/h13-16,18H,10-12H2,1-9H3/t15-,16+,18+,21?,22-/m1/s1.
What are the key properties of (1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione?
(1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione has a molecular weight of 519.60 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione is sourced from PubChem (CID 162397439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).