(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

C19H31NO6Si — CID 134940352

IUPAC(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
SMILESCC(C)[Si]1(C(C)C)OCC23C(=O)O[C@@H](C[C@@H](C)C=O)[C@]2(O1)[C@@H](C)C(=O)N3C
InChIInChI=1S/C19H31NO6Si/c1-11(2)27(12(3)4)24-10-18-17(23)25-15(8-13(5)9-21)19(18,26-27)14(6)16(22)20(18)7/h9,11-15H,8,10H2,1-7H3/t13-,14+,15+,18?,19-/m1/s1
InChIKeyDTDUDJIGKHXSBK-YVROZNQXSA-N
MW397.54 g/mol
LogP2.03
Rot. Bonds5

About (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

(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 (PubChem CID 134940352) has the molecular formula C19H31NO6Si and a molecular weight of 397.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134940352
Molecular FormulaC19H31NO6Si
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Name(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
SMILESCC(C)[Si]1(C(C)C)OCC23C(=O)O[C@@H](C[C@@H](C)C=O)[C@]2(O1)[C@@H](C)C(=O)N3C
InChIInChI=1S/C19H31NO6Si/c1-11(2)27(12(3)4)24-10-18-17(23)25-15(8-13(5)9-21)19(18,26-27)14(6)16(22)20(18)7/h9,11-15H,8,10H2,1-7H3/t13-,14+,15+,18?,19-/m1/s1
InChIKeyDTDUDJIGKHXSBK-YVROZNQXSA-N
XLogP2.03
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
tri(propan-2-yl)silyloxymethyl (4aS,7R,7aS)-7a-[(1S,3R)-1-methoxy-3-methyl-4-oxobutyl]-5,7-dimethyl-6-oxo-2,2-di(propan-2-yl)-4,7-dihydro-[1,3,2]dioxasilino[5,4-b]pyrrole-4a-carboxylate
CID 56590052

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[Si]1(C(C)C)OCC23C(=O)O[C@@H](C[C@@H](C)C=O)[C@]2(O1)[C@@H](C)C(=O)N3C.
What is the InChIKey of (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?
The InChIKey is DTDUDJIGKHXSBK-YVROZNQXSA-N. The full InChI is InChI=1S/C19H31NO6Si/c1-11(2)27(12(3)4)24-10-18-17(23)25-15(8-13(5)9-21)19(18,26-27)14(6)16(22)20(18)7/h9,11-15H,8,10H2,1-7H3/t13-,14+,15+,18?,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.54 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134940352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).