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

C30H57NO8Si2 — CID 56590052

IUPACtri(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
SMILESCO[C@@H](C[C@@H](C)C=O)[C@@]12O[Si](C(C)C)(C(C)C)OC[C@]1(C(=O)OCO[Si](C(C)C)(C(C)C)C(C)C)N(C)C(=O)[C@@H]2C
InChIInChI=1S/C30H57NO8Si2/c1-19(2)40(20(3)4,21(5)6)38-18-36-28(34)29-17-37-41(22(7)8,23(9)10)39-30(29,25(12)27(33)31(29)13)26(35-14)15-24(11)16-32/h16,19-26H,15,17-18H2,1-14H3/t24-,25+,26+,29-,30-/m1/s1
InChIKeyWGZYBDBXWBCLAG-LRTTUBAJSA-N
MW615.96 g/mol
LogP5.81
Rot. Bonds14

About 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

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 (PubChem CID 56590052) has the molecular formula C30H57NO8Si2 and a molecular weight of 615.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametri(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
PubChem CID56590052
Molecular FormulaC30H57NO8Si2
Molecular Weight615.96 g/mol
Exact Mass615.36
IUPAC Nametri(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
SMILESCO[C@@H](C[C@@H](C)C=O)[C@@]12O[Si](C(C)C)(C(C)C)OC[C@]1(C(=O)OCO[Si](C(C)C)(C(C)C)C(C)C)N(C)C(=O)[C@@H]2C
InChIInChI=1S/C30H57NO8Si2/c1-19(2)40(20(3)4,21(5)6)38-18-36-28(34)29-17-37-41(22(7)8,23(9)10)39-30(29,25(12)27(33)31(29)13)26(35-14)15-24(11)16-32/h16,19-26H,15,17-18H2,1-14H3/t24-,25+,26+,29-,30-/m1/s1
InChIKeyWGZYBDBXWBCLAG-LRTTUBAJSA-N
XLogP5.81
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.96
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H](C[C@@H](C)C=O)[C@@]12O[Si](C(C)C)(C(C)C)OC[C@]1(C(=O)OCO[Si](C(C)C)(C(C)C)C(C)C)N(C)C(=O)[C@@H]2C.
What is the InChIKey of 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?
The InChIKey is WGZYBDBXWBCLAG-LRTTUBAJSA-N. The full InChI is InChI=1S/C30H57NO8Si2/c1-19(2)40(20(3)4,21(5)6)38-18-36-28(34)29-17-37-41(22(7)8,23(9)10)39-30(29,25(12)27(33)31(29)13)26(35-14)15-24(11)16-32/h16,19-26H,15,17-18H2,1-14H3/t24-,25+,26+,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 615.96 g/mol, XLogP of 5.81, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56590052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).