(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one

C43H50O10 — CID 11061583

IUPAC(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](O)C(=O)C[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C43H50O10/c1-43(2)51-29-36(53-43)39(46)38(45)34(44)23-35-40(48-25-31-17-9-4-10-18-31)42(50-27-33-21-13-6-14-22-33)41(49-26-32-19-11-5-12-20-32)37(52-35)28-47-24-30-15-7-3-8-16-30/h3-22,35-42,45-46H,23-29H2,1-2H3/t35-,36-,37-,38-,39-,40+,41-,42-/m1/s1
InChIKeyXRSVRCMPPBGYBB-WJGZZFPXSA-N
MW726.86 g/mol
LogP5.56
Rot. Bonds18

About (3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one

(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one (PubChem CID 11061583) has the molecular formula C43H50O10 and a molecular weight of 726.86 g/mol. Its IUPAC name is (3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one
PubChem CID11061583
Molecular FormulaC43H50O10
Molecular Weight726.86 g/mol
Exact Mass726.34
IUPAC Name(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](O)C(=O)C[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C43H50O10/c1-43(2)51-29-36(53-43)39(46)38(45)34(44)23-35-40(48-25-31-17-9-4-10-18-31)42(50-27-33-21-13-6-14-22-33)41(49-26-32-19-11-5-12-20-32)37(52-35)28-47-24-30-15-7-3-8-16-30/h3-22,35-42,45-46H,23-29H2,1-2H3/t35-,36-,37-,38-,39-,40+,41-,42-/m1/s1
InChIKeyXRSVRCMPPBGYBB-WJGZZFPXSA-N
XLogP5.56
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.86
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one with MolForge

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Related Compounds

benzyl (4R)-4-[(1R,2S)-1,2-dihydroxy-3-oxo-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101153021
(2R,3R,4R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentane-2,3-diol
CID 10057111
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3S,4R,5R,6R)-2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11226789
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
[(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
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
CID 155768067
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one?
The IUPAC name of (3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one (CID 11061583) is (3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one.
What is the SMILES notation for (3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one?
The canonical SMILES for (3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one is CC1(C)OC[C@H]([C@@H](O)[C@H](O)C(=O)C[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O1.
What is the InChIKey of (3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one?
The InChIKey is XRSVRCMPPBGYBB-WJGZZFPXSA-N. The full InChI is InChI=1S/C43H50O10/c1-43(2)51-29-36(53-43)39(46)38(45)34(44)23-35-40(48-25-31-17-9-4-10-18-31)42(50-27-33-21-13-6-14-22-33)41(49-26-32-19-11-5-12-20-32)37(52-35)28-47-24-30-15-7-3-8-16-30/h3-22,35-42,45-46H,23-29H2,1-2H3/t35-,36-,37-,38-,39-,40+,41-,42-/m1/s1.
What are the key properties of (3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one?
(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one has a molecular weight of 726.86 g/mol, XLogP of 5.56, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one is sourced from PubChem (CID 11061583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).