[(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate

C51H84O10 — CID 71604764

IUPAC[(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate
SMILESC=CC[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](CCCCCCCCCCCCCCC)OCc1ccccc1)OCc1ccc(OC)cc1)OCOC)OCOC)OC(=O)OC(C)(C)C
InChIInChI=1S/C51H84O10/c1-9-11-12-13-14-15-16-17-18-19-20-21-25-29-45(56-38-42-27-23-22-24-28-42)34-47(57-39-43-30-32-44(55-8)33-31-43)36-49(59-41-54-7)37-48(58-40-53-6)35-46(26-10-2)60-50(52)61-51(3,4)5/h10,22-24,27-28,30-33,45-49H,2,9,11-21,25-26,29,34-41H2,1,3-8H3/t45-,46-,47+,48-,49+/m1/s1
InChIKeyVYTSRXSCCYLFHV-AGCKAGJLSA-N
MW857.22 g/mol
LogP13.08
Rot. Bonds38

About [(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate

[(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate (PubChem CID 71604764) has the molecular formula C51H84O10 and a molecular weight of 857.22 g/mol. Its IUPAC name is [(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate
PubChem CID71604764
Molecular FormulaC51H84O10
Molecular Weight857.22 g/mol
Exact Mass856.61
IUPAC Name[(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate
SMILESC=CC[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](CCCCCCCCCCCCCCC)OCc1ccccc1)OCc1ccc(OC)cc1)OCOC)OCOC)OC(=O)OC(C)(C)C
InChIInChI=1S/C51H84O10/c1-9-11-12-13-14-15-16-17-18-19-20-21-25-29-45(56-38-42-27-23-22-24-28-42)34-47(57-39-43-30-32-44(55-8)33-31-43)36-49(59-41-54-7)37-48(58-40-53-6)35-46(26-10-2)60-50(52)61-51(3,4)5/h10,22-24,27-28,30-33,45-49H,2,9,11-21,25-26,29,34-41H2,1,3-8H3/t45-,46-,47+,48-,49+/m1/s1
InChIKeyVYTSRXSCCYLFHV-AGCKAGJLSA-N
XLogP13.08
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.22
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate with MolForge

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Related Compounds

[(4R,6R)-6-phenylmethoxydec-1-en-4-yl] prop-2-enoate
CID 25105662
tert-butyl-dimethyl-(6-phenylmethoxytridec-1-en-4-ylperoxy)silane
CID 102465931
(4R)-4-(methoxymethoxy)undec-1-ene
CID 102130866
[(4R,6S)-6-(methoxymethoxy)hept-1-en-4-yl]oxymethylbenzene
CID 71496897
bis(6-acetyloxy-8-phenylmethoxyoctadecanoate);barium(2+)
CID 101300832
4-(methoxymethoxy)non-1-ene
CID 14592865
tert-butyl nonadecan-10-yl carbonate
CID 176728212
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
bis(6-acetyloxy-4-phenylmethoxyoctadecanoate);barium(2+)
CID 101300696
tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
CID 141144688
(4S,6R,8R,10R,12R,14R)-6,8,10,12,14-pentamethoxy-4-(methoxymethoxy)nonadec-1-ene
CID 46844562

Frequently Asked Questions

What is the IUPAC name of [(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate?
The IUPAC name of [(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate (CID 71604764) is [(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate.
What is the SMILES notation for [(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate?
The canonical SMILES for [(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate is C=CC[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](CCCCCCCCCCCCCCC)OCc1ccccc1)OCc1ccc(OC)cc1)OCOC)OCOC)OC(=O)OC(C)(C)C.
What is the InChIKey of [(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate?
The InChIKey is VYTSRXSCCYLFHV-AGCKAGJLSA-N. The full InChI is InChI=1S/C51H84O10/c1-9-11-12-13-14-15-16-17-18-19-20-21-25-29-45(56-38-42-27-23-22-24-28-42)34-47(57-39-43-30-32-44(55-8)33-31-43)36-49(59-41-54-7)37-48(58-40-53-6)35-46(26-10-2)60-50(52)61-51(3,4)5/h10,22-24,27-28,30-33,45-49H,2,9,11-21,25-26,29,34-41H2,1,3-8H3/t45-,46-,47+,48-,49+/m1/s1.
What are the key properties of [(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate?
[(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate has a molecular weight of 857.22 g/mol, XLogP of 13.08, 38 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,8S,10S,12R)-6,8-bis(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-12-phenylmethoxyheptacos-1-en-4-yl] tert-butyl carbonate is sourced from PubChem (CID 71604764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).