[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate

C32H46O5Si — CID 10697681

IUPAC[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
SMILESC=CCC[C@@H](OC(C)=O)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H46O5Si/c1-9-11-22-29(36-25(3)33)31(35-24-27-20-16-13-17-21-27)30(34-23-26-18-14-12-15-19-26)28(10-2)37-38(7,8)32(4,5)6/h9-10,12-21,28-31H,1-2,11,22-24H2,3-8H3/t28-,29-,30+,31+/m1/s1
InChIKeyAWQIONVASLBFBV-VKONIRKNSA-N
MW538.80 g/mol
LogP7.63
Rot. Bonds16

About [(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate

[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate (PubChem CID 10697681) has the molecular formula C32H46O5Si and a molecular weight of 538.80 g/mol. Its IUPAC name is [(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate.

Molecular Properties

Compound Name[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
PubChem CID10697681
Molecular FormulaC32H46O5Si
Molecular Weight538.80 g/mol
Exact Mass538.31
IUPAC Name[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
SMILESC=CCC[C@@H](OC(C)=O)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H46O5Si/c1-9-11-22-29(36-25(3)33)31(35-24-27-20-16-13-17-21-27)30(34-23-26-18-14-12-15-19-26)28(10-2)37-38(7,8)32(4,5)6/h9-10,12-21,28-31H,1-2,11,22-24H2,3-8H3/t28-,29-,30+,31+/m1/s1
InChIKeyAWQIONVASLBFBV-VKONIRKNSA-N
XLogP7.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 57.63
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'}

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Related Compounds

[(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 15498900
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate
CID 102125508
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal
CID 101388981
(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
CID 46910423
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhexanal
CID 139917803
[(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate
CID 53354852
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493
(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal
CID 154707554

Frequently Asked Questions

What is the IUPAC name of [(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate?
The IUPAC name of [(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate (CID 10697681) is [(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate.
What is the SMILES notation for [(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate?
The canonical SMILES for [(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate is C=CCC[C@@H](OC(C)=O)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate?
The InChIKey is AWQIONVASLBFBV-VKONIRKNSA-N. The full InChI is InChI=1S/C32H46O5Si/c1-9-11-22-29(36-25(3)33)31(35-24-27-20-16-13-17-21-27)30(34-23-26-18-14-12-15-19-26)28(10-2)37-38(7,8)32(4,5)6/h9-10,12-21,28-31H,1-2,11,22-24H2,3-8H3/t28-,29-,30+,31+/m1/s1.
What are the key properties of [(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate?
[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate has a molecular weight of 538.80 g/mol, XLogP of 7.63, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate is sourced from PubChem (CID 10697681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).