[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate

C45H52O10 — CID 67419382

IUPAC[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@@]1(O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](C)O[C@H]2O)O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C45H52O10/c1-5-26-45(55-42-40(50-29-36-22-14-8-15-23-36)38(31(2)52-44(42)47)48-27-34-18-10-6-11-19-34)43(53-33(4)46)41(51-30-37-24-16-9-17-25-37)39(32(3)54-45)49-28-35-20-12-7-13-21-35/h5-25,31-32,38-44,47H,1,26-30H2,2-4H3/t31-,32-,38-,39-,40+,41+,42+,43+,44+,45-/m0/s1
InChIKeyAUYWVTULEOKAOL-CKXCRCTKSA-N
MW752.90 g/mol
LogP7.07
Rot. Bonds17

About [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate (PubChem CID 67419382) has the molecular formula C45H52O10 and a molecular weight of 752.90 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate
PubChem CID67419382
Molecular FormulaC45H52O10
Molecular Weight752.90 g/mol
Exact Mass752.36
IUPAC Name[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@@]1(O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](C)O[C@H]2O)O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C45H52O10/c1-5-26-45(55-42-40(50-29-36-22-14-8-15-23-36)38(31(2)52-44(42)47)48-27-34-18-10-6-11-19-34)43(53-33(4)46)41(51-30-37-24-16-9-17-25-37)39(32(3)54-45)49-28-35-20-12-7-13-21-35/h5-25,31-32,38-44,47H,1,26-30H2,2-4H3/t31-,32-,38-,39-,40+,41+,42+,43+,44+,45-/m0/s1
InChIKeyAUYWVTULEOKAOL-CKXCRCTKSA-N
XLogP7.07
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.90
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(4S,5S)-4-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 70841927
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721
[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate
CID 171124235
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl] 4-oxopentanoate
CID 25157484
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate (CID 67419382) is [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate is C=CC[C@@]1(O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](C)O[C@H]2O)O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate?
The InChIKey is AUYWVTULEOKAOL-CKXCRCTKSA-N. The full InChI is InChI=1S/C45H52O10/c1-5-26-45(55-42-40(50-29-36-22-14-8-15-23-36)38(31(2)52-44(42)47)48-27-34-18-10-6-11-19-34)43(53-33(4)46)41(51-30-37-24-16-9-17-25-37)39(32(3)54-45)49-28-35-20-12-7-13-21-35/h5-25,31-32,38-44,47H,1,26-30H2,2-4H3/t31-,32-,38-,39-,40+,41+,42+,43+,44+,45-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate has a molecular weight of 752.90 g/mol, XLogP of 7.07, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-yl] acetate is sourced from PubChem (CID 67419382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).