[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate

C42H46O10 — CID 10865423

IUPAC[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H]([C@H](COCc2ccccc2)OCc2ccccc2)O[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C42H46O10/c1-30(43)23-24-37(45)51-40-39(48-27-34-19-11-5-12-20-34)38(52-42(50-31(2)44)41(40)49-28-35-21-13-6-14-22-35)36(47-26-33-17-9-4-10-18-33)29-46-25-32-15-7-3-8-16-32/h3-22,36,38-42H,23-29H2,1-2H3/t36-,38+,39+,40-,41-,42-/m0/s1
InChIKeyYMICMCCEXRYHAB-UTIAFEOESA-N
MW710.82 g/mol
LogP6.53
Rot. Bonds19

About [(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate

[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate (PubChem CID 10865423) has the molecular formula C42H46O10 and a molecular weight of 710.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate
PubChem CID10865423
Molecular FormulaC42H46O10
Molecular Weight710.82 g/mol
Exact Mass710.31
IUPAC Name[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H]([C@H](COCc2ccccc2)OCc2ccccc2)O[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C42H46O10/c1-30(43)23-24-37(45)51-40-39(48-27-34-19-11-5-12-20-34)38(52-42(50-31(2)44)41(40)49-28-35-21-13-6-14-22-35)36(47-26-33-17-9-4-10-18-33)29-46-25-32-15-7-3-8-16-32/h3-22,36,38-42H,23-29H2,1-2H3/t36-,38+,39+,40-,41-,42-/m0/s1
InChIKeyYMICMCCEXRYHAB-UTIAFEOESA-N
XLogP6.53
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate with MolForge

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Related Compounds

(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2S,3S,4R,5R)-4-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-1-[(2S,3S,4R,5R)-5-[(2R)-2-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethoxy]oxolan-3-yl] acetate
CID 15946692
(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol
CID 169447574
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate
CID 102088502
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea
CID 58595005

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate (CID 10865423) is [(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H]([C@H](COCc2ccccc2)OCc2ccccc2)O[C@H](OC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate?
The InChIKey is YMICMCCEXRYHAB-UTIAFEOESA-N. The full InChI is InChI=1S/C42H46O10/c1-30(43)23-24-37(45)51-40-39(48-27-34-19-11-5-12-20-34)38(52-42(50-31(2)44)41(40)49-28-35-21-13-6-14-22-35)36(47-26-33-17-9-4-10-18-33)29-46-25-32-15-7-3-8-16-32/h3-22,36,38-42H,23-29H2,1-2H3/t36-,38+,39+,40-,41-,42-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate?
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate has a molecular weight of 710.82 g/mol, XLogP of 6.53, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate is sourced from PubChem (CID 10865423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).