[(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate

C38H55NO10Si2 — CID 24789129

IUPAC[(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate
SMILESCC(C)[Si]1(C(C)C)O[C@@H]2[C@H](O[Si](C(C)C)(C(C)C)O1)C1(COC(C)(C)O1)[C@H](OC(=O)c1ccccc1)[C@@H]1OC(=O)C[C@]21NOCc1ccccc1
InChIInChI=1S/C38H55NO10Si2/c1-24(2)50(25(3)4)46-32-34(47-51(49-50,26(5)6)27(7)8)38(23-42-36(9,10)48-38)33(45-35(41)29-19-15-12-16-20-29)31-37(32,21-30(40)44-31)39-43-22-28-17-13-11-14-18-28/h11-20,24-27,31-34,39H,21-23H2,1-10H3/t31-,32+,33+,34-,37+,38?/m0/s1
InChIKeyNDJSMSKZYULORJ-LTZZHTJISA-N
MW742.03 g/mol
LogP6.85
Rot. Bonds10

About [(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate

[(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate (PubChem CID 24789129) has the molecular formula C38H55NO10Si2 and a molecular weight of 742.03 g/mol. Its IUPAC name is [(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate.

Molecular Properties

Compound Name[(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate
PubChem CID24789129
Molecular FormulaC38H55NO10Si2
Molecular Weight742.03 g/mol
Exact Mass741.34
IUPAC Name[(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate
SMILESCC(C)[Si]1(C(C)C)O[C@@H]2[C@H](O[Si](C(C)C)(C(C)C)O1)C1(COC(C)(C)O1)[C@H](OC(=O)c1ccccc1)[C@@H]1OC(=O)C[C@]21NOCc1ccccc1
InChIInChI=1S/C38H55NO10Si2/c1-24(2)50(25(3)4)46-32-34(47-51(49-50,26(5)6)27(7)8)38(23-42-36(9,10)48-38)33(45-35(41)29-19-15-12-16-20-29)31-37(32,21-30(40)44-31)39-43-22-28-17-13-11-14-18-28/h11-20,24-27,31-34,39H,21-23H2,1-10H3/t31-,32+,33+,34-,37+,38?/m0/s1
InChIKeyNDJSMSKZYULORJ-LTZZHTJISA-N
XLogP6.85
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.03
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate with MolForge

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Related Compounds

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CID 59843778
(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101138684
1-[(5aS,6S,7R,8R,9R,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dihydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]-2-phenylethane-1,2-dione
CID 69154623
[(4'aS,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine]-7'-yl] benzoate
CID 101406715
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 10505691
[(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 26470268
methyl (1S,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
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(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
(6aR,8S,9S,9aR)-8-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine-7,1'-cyclopropane]-9-ol
CID 86718973
[(1R,8R,10R,11S)-8-[[(2R,3R,4S,5R)-5-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]-11-phenylmethoxy-3,3,5,5-tetra(propan-2-yl)-2,4,6,9-tetraoxa-3,5-disilabicyclo[6.2.1]undecan-10-yl]methyl acetate
CID 11136861
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CID 23255946

Frequently Asked Questions

What is the IUPAC name of [(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate?
The IUPAC name of [(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate (CID 24789129) is [(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate.
What is the SMILES notation for [(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate?
The canonical SMILES for [(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate is CC(C)[Si]1(C(C)C)O[C@@H]2[C@H](O[Si](C(C)C)(C(C)C)O1)C1(COC(C)(C)O1)[C@H](OC(=O)c1ccccc1)[C@@H]1OC(=O)C[C@]21NOCc1ccccc1.
What is the InChIKey of [(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate?
The InChIKey is NDJSMSKZYULORJ-LTZZHTJISA-N. The full InChI is InChI=1S/C38H55NO10Si2/c1-24(2)50(25(3)4)46-32-34(47-51(49-50,26(5)6)27(7)8)38(23-42-36(9,10)48-38)33(45-35(41)29-19-15-12-16-20-29)31-37(32,21-30(40)44-31)39-43-22-28-17-13-11-14-18-28/h11-20,24-27,31-34,39H,21-23H2,1-10H3/t31-,32+,33+,34-,37+,38?/m0/s1.
What are the key properties of [(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate?
[(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate has a molecular weight of 742.03 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5'aS,7'R,7'aR,10'aR,10'bS)-2,2-dimethyl-9'-oxo-10'a-(phenylmethoxyamino)-2',2',4',4'-tetra(propan-2-yl)spiro[1,3-dioxolane-4,6'-7,7a,10,10b-tetrahydro-5aH-[1,3,5,2,4]trioxadisilepino[6,7-e][1]benzofuran]-7'-yl] benzoate is sourced from PubChem (CID 24789129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).