3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal

C44H62O5Si2 — CID 11239556

IUPAC3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal
SMILESCC(C)[Si](Oc1cccc2c1C(=O)O[C@H](CCC=O)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)C/C=C/C2)(C(C)C)C(C)C
InChIInChI=1S/C44H62O5Si2/c1-32(2)50(33(3)4,34(5)6)48-40-29-19-23-36-22-18-17-21-35(7)41(31-37(24-20-30-45)47-43(46)42(36)40)49-51(44(8,9)10,38-25-13-11-14-26-38)39-27-15-12-16-28-39/h11-19,23,25-30,32-35,37,41H,20-22,24,31H2,1-10H3/b18-17+/t35-,37-,41+/m1/s1
InChIKeyRLRPFUOYTQXKRZ-BUZSUVJMSA-N
MW727.15 g/mol
LogP10.22
Rot. Bonds12

About 3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal

3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal (PubChem CID 11239556) has the molecular formula C44H62O5Si2 and a molecular weight of 727.15 g/mol. Its IUPAC name is 3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal.

Molecular Properties

Compound Name3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal
PubChem CID11239556
Molecular FormulaC44H62O5Si2
Molecular Weight727.15 g/mol
Exact Mass726.41
IUPAC Name3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal
SMILESCC(C)[Si](Oc1cccc2c1C(=O)O[C@H](CCC=O)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)C/C=C/C2)(C(C)C)C(C)C
InChIInChI=1S/C44H62O5Si2/c1-32(2)50(33(3)4,34(5)6)48-40-29-19-23-36-22-18-17-21-35(7)41(31-37(24-20-30-45)47-43(46)42(36)40)49-51(44(8,9)10,38-25-13-11-14-26-38)39-27-15-12-16-28-39/h11-19,23,25-30,32-35,37,41H,20-22,24,31H2,1-10H3/b18-17+/t35-,37-,41+/m1/s1
InChIKeyRLRPFUOYTQXKRZ-BUZSUVJMSA-N
XLogP10.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.15
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal with MolForge

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Related Compounds

(4S,6R,7S,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-4-prop-2-enyl-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one
CID 11017979
(2Z,4Z,6Z)-N-[(E)-3-[(4S,6R,7S,9E)-6,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]nona-2,4,6-trienamide
CID 11422592
3-[(2S,3S)-2-[tert-butyl(diphenyl)silyl]oxyoxan-3-yl]propanal
CID 10960274
[1-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-5H-benzo[7]annulen-9-yl]methyl N,N-diphenylcarbamate
CID 57109599
(1S,2R,3S,4aR,5S,8S,8aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 46198132
tert-butyl-[(1R,2R)-2,4-dimethylcyclopentyl]oxy-diphenylsilane
CID 158022147
2-[(2R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-1,3-dioxan-4-yl]acetaldehyde
CID 134945356
(4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one
CID 177403690
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
(2R,3R,4R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-prop-2-enyl-4-tri(propan-2-yl)silyloxyoxan-3-ol
CID 11180922
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal?
The IUPAC name of 3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal (CID 11239556) is 3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal.
What is the SMILES notation for 3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal?
The canonical SMILES for 3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal is CC(C)[Si](Oc1cccc2c1C(=O)O[C@H](CCC=O)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)C/C=C/C2)(C(C)C)C(C)C.
What is the InChIKey of 3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal?
The InChIKey is RLRPFUOYTQXKRZ-BUZSUVJMSA-N. The full InChI is InChI=1S/C44H62O5Si2/c1-32(2)50(33(3)4,34(5)6)48-40-29-19-23-36-22-18-17-21-35(7)41(31-37(24-20-30-45)47-43(46)42(36)40)49-51(44(8,9)10,38-25-13-11-14-26-38)39-27-15-12-16-28-39/h11-19,23,25-30,32-35,37,41H,20-22,24,31H2,1-10H3/b18-17+/t35-,37-,41+/m1/s1.
What are the key properties of 3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal?
3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal has a molecular weight of 727.15 g/mol, XLogP of 10.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,6S,7R,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-2-oxo-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]propanal is sourced from PubChem (CID 11239556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).