(5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one

C36H46O5Si — CID 135011475

IUPAC(5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one
SMILESC[C@H]1CCC=CCC(O[Si](C)(C)C(C)(C)C)c2c(cc(OCc3ccccc3)cc2OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C36H46O5Si/c1-27-16-10-7-15-21-32(41-42(5,6)36(2,3)4)35-30(23-34(37)40-27)22-31(38-25-28-17-11-8-12-18-28)24-33(35)39-26-29-19-13-9-14-20-29/h7-9,11-15,17-20,22,24,27,32H,10,16,21,23,25-26H2,1-6H3/t27-,32?/m0/s1
InChIKeyHJYMYNGPFIHGQW-BSXJZHEVSA-N
MW586.85 g/mol
LogP9.12
Rot. Bonds8

About (5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one

(5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one (PubChem CID 135011475) has the molecular formula C36H46O5Si and a molecular weight of 586.85 g/mol. Its IUPAC name is (5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one.

Molecular Properties

Compound Name(5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one
PubChem CID135011475
Molecular FormulaC36H46O5Si
Molecular Weight586.85 g/mol
Exact Mass586.31
IUPAC Name(5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one
SMILESC[C@H]1CCC=CCC(O[Si](C)(C)C(C)(C)C)c2c(cc(OCc3ccccc3)cc2OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C36H46O5Si/c1-27-16-10-7-15-21-32(41-42(5,6)36(2,3)4)35-30(23-34(37)40-27)22-31(38-25-28-17-11-8-12-18-28)24-33(35)39-26-29-19-13-9-14-20-29/h7-9,11-15,17-20,22,24,27,32H,10,16,21,23,25-26H2,1-6H3/t27-,32?/m0/s1
InChIKeyHJYMYNGPFIHGQW-BSXJZHEVSA-N
XLogP9.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.85
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one with MolForge

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Related Compounds

(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione
CID 135010835
(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CID 46187395
tert-butyl-[[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]oxy]-dimethylsilane
CID 11491253
(7E,10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-5-phenylmethoxy-1-oxacyclododec-7-en-2-one
CID 102168649
(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 54490707
tert-butyl-dimethyl-(4-phenylmethoxyphenoxy)silane
CID 532661
[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 11858935
(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 134918957
(4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 59578300
(2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol
CID 102452219
1-[6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-3-pyridinyl]-4-phenylmethoxypyridin-2-one
CID 59704509
5-phenylmethoxy-3H-1-benzofuran-2-one
CID 50887902

Frequently Asked Questions

What is the IUPAC name of (5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one?
The IUPAC name of (5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one (CID 135011475) is (5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one.
What is the SMILES notation for (5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one?
The canonical SMILES for (5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one is C[C@H]1CCC=CCC(O[Si](C)(C)C(C)(C)C)c2c(cc(OCc3ccccc3)cc2OCc2ccccc2)CC(=O)O1.
What is the InChIKey of (5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one?
The InChIKey is HJYMYNGPFIHGQW-BSXJZHEVSA-N. The full InChI is InChI=1S/C36H46O5Si/c1-27-16-10-7-15-21-32(41-42(5,6)36(2,3)4)35-30(23-34(37)40-27)22-31(38-25-28-17-11-8-12-18-28)24-33(35)39-26-29-19-13-9-14-20-29/h7-9,11-15,17-20,22,24,27,32H,10,16,21,23,25-26H2,1-6H3/t27-,32?/m0/s1.
What are the key properties of (5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one?
(5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one has a molecular weight of 586.85 g/mol, XLogP of 9.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one is sourced from PubChem (CID 135011475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).