(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one

C34H40O6Si — CID 52937203

IUPAC(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one
SMILESCOc1ccc([C@@H]2OC[C@H]3O[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)C/C=C\[C@@H]3O2)cc1
InChIInChI=1S/C34H40O6Si/c1-34(2,3)41(27-12-7-5-8-13-27,28-14-9-6-10-15-28)38-23-22-30-29(35)16-11-17-31-32(39-30)24-37-33(40-31)25-18-20-26(36-4)21-19-25/h5-15,17-21,30-33H,16,22-24H2,1-4H3/b17-11-/t30-,31-,32+,33+/m0/s1
InChIKeyYKUWNLUFVISTFD-QYBMZWCMSA-N
MW572.77 g/mol
LogP5.36
Rot. Bonds8

About (2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one

(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one (PubChem CID 52937203) has the molecular formula C34H40O6Si and a molecular weight of 572.77 g/mol. Its IUPAC name is (2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one.

Molecular Properties

Compound Name(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one
PubChem CID52937203
Molecular FormulaC34H40O6Si
Molecular Weight572.77 g/mol
Exact Mass572.26
IUPAC Name(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one
SMILESCOc1ccc([C@@H]2OC[C@H]3O[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)C/C=C\[C@@H]3O2)cc1
InChIInChI=1S/C34H40O6Si/c1-34(2,3)41(27-12-7-5-8-13-27,28-14-9-6-10-15-28)38-23-22-30-29(35)16-11-17-31-32(39-30)24-37-33(40-31)25-18-20-26(36-4)21-19-25/h5-15,17-21,30-33H,16,22-24H2,1-4H3/b17-11-/t30-,31-,32+,33+/m0/s1
InChIKeyYKUWNLUFVISTFD-QYBMZWCMSA-N
XLogP5.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one with MolForge

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Related Compounds

3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 142794272
(2R,4aR,6S,7R,9Z,10aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-2-phenyl-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-ol
CID 11592011
[(2R,4aS,6R,7R,9Z,11aS)-6-ethenyl-2-(4-methoxyphenyl)-4a,6,7,8,11,11a-hexahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-yl]oxy-tert-butyl-diphenylsilane
CID 101470888
2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone
CID 71665514
4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254557
(1S,3R,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,6-dioxabicyclo[3.2.0]heptan-7-one
CID 102044469
(4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one
CID 24756174
(1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one
CID 102150168
[(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate
CID 10747924
(6S,8R,8aS)-7-azido-6-[tert-butyl(diphenyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91440035
tert-butyl-[2-[(4R,5S,7R)-4-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-6-azaspiro[4.5]decan-7-yl]ethoxy]-diphenylsilane
CID 11456044
(3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-ol
CID 101438231

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one?
The IUPAC name of (2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one (CID 52937203) is (2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one.
What is the SMILES notation for (2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one?
The canonical SMILES for (2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one is COc1ccc([C@@H]2OC[C@H]3O[C@@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)C/C=C\[C@@H]3O2)cc1.
What is the InChIKey of (2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one?
The InChIKey is YKUWNLUFVISTFD-QYBMZWCMSA-N. The full InChI is InChI=1S/C34H40O6Si/c1-34(2,3)41(27-12-7-5-8-13-27,28-14-9-6-10-15-28)38-23-22-30-29(35)16-11-17-31-32(39-30)24-37-33(40-31)25-18-20-26(36-4)21-19-25/h5-15,17-21,30-33H,16,22-24H2,1-4H3/b17-11-/t30-,31-,32+,33+/m0/s1.
What are the key properties of (2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one?
(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one has a molecular weight of 572.77 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one is sourced from PubChem (CID 52937203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).