1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone

C50H60O13 — CID 11007418

IUPAC1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@H]1CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H60O13/c1-33(52)40-23-22-38(30-60-49-45(55)44(54)43(53)41(25-51)62-49)24-39(40)31-61-50-48(59-29-37-20-12-5-13-21-37)47(58-28-36-18-10-4-11-19-36)46(57-27-35-16-8-3-9-17-35)42(63-50)32-56-26-34-14-6-2-7-15-34/h2-21,24,39-51,53-55H,22-23,25-32H2,1H3/t39-,40-,41+,42+,43+,44-,45+,46-,47-,48+,49+,50+/m0/s1
InChIKeyZDBNEENUTRUJKS-RPXKGPGTSA-N
MW869.02 g/mol
LogP5.06
Rot. Bonds21

About 1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone

1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone (PubChem CID 11007418) has the molecular formula C50H60O13 and a molecular weight of 869.02 g/mol. Its IUPAC name is 1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone
PubChem CID11007418
Molecular FormulaC50H60O13
Molecular Weight869.02 g/mol
Exact Mass868.40
IUPAC Name1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@H]1CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H60O13/c1-33(52)40-23-22-38(30-60-49-45(55)44(54)43(53)41(25-51)62-49)24-39(40)31-61-50-48(59-29-37-20-12-5-13-21-37)47(58-28-36-18-10-4-11-19-36)46(57-27-35-16-8-3-9-17-35)42(63-50)32-56-26-34-14-6-2-7-15-34/h2-21,24,39-51,53-55H,22-23,25-32H2,1H3/t39-,40-,41+,42+,43+,44-,45+,46-,47-,48+,49+,50+/m0/s1
InChIKeyZDBNEENUTRUJKS-RPXKGPGTSA-N
XLogP5.06
TPSA171.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.02
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone with MolForge

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Related Compounds

(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 69266562
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 101071806
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-[(2S,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163070984
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10259776
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10629194
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2R,3R,4R,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101487337
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone (CID 11007418) is 1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone is CC(=O)[C@@H]1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@H]1CO[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone?
The InChIKey is ZDBNEENUTRUJKS-RPXKGPGTSA-N. The full InChI is InChI=1S/C50H60O13/c1-33(52)40-23-22-38(30-60-49-45(55)44(54)43(53)41(25-51)62-49)24-39(40)31-61-50-48(59-29-37-20-12-5-13-21-37)47(58-28-36-18-10-4-11-19-36)46(57-27-35-16-8-3-9-17-35)42(63-50)32-56-26-34-14-6-2-7-15-34/h2-21,24,39-51,53-55H,22-23,25-32H2,1H3/t39-,40-,41+,42+,43+,44-,45+,46-,47-,48+,49+,50+/m0/s1.
What are the key properties of 1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone?
1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone has a molecular weight of 869.02 g/mol, XLogP of 5.06, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 11007418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).