[(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

C36H42O10 — CID 122216735

IUPAC[(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H42O10/c1-24(37)42-32-30(39-20-26-15-9-5-10-16-26)28(22-38-19-25-13-7-4-8-14-25)43-34(32)41-23-29-31(40-21-27-17-11-6-12-18-27)33-35(44-29)46-36(2,3)45-33/h4-18,28-35H,19-23H2,1-3H3/t28-,29-,30-,31-,32+,33+,34+,35+/m1/s1
InChIKeyIKKYEWJNVMQFPK-VGGYQFRISA-N
MW634.72 g/mol
LogP4.92
Rot. Bonds14

About [(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

[(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 122216735) has the molecular formula C36H42O10 and a molecular weight of 634.72 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID122216735
Molecular FormulaC36H42O10
Molecular Weight634.72 g/mol
Exact Mass634.28
IUPAC Name[(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H42O10/c1-24(37)42-32-30(39-20-26-15-9-5-10-16-26)28(22-38-19-25-13-7-4-8-14-25)43-34(32)41-23-29-31(40-21-27-17-11-6-12-18-27)33-35(44-29)46-36(2,3)45-33/h4-18,28-35H,19-23H2,1-3H3/t28-,29-,30-,31-,32+,33+,34+,35+/m1/s1
InChIKeyIKKYEWJNVMQFPK-VGGYQFRISA-N
XLogP4.92
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.72
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] acetate
CID 10462678
[(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11285509
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 25228933
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11104722
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11093967
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 101236249
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
(2S,3S,4S,5R,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxepan-3-ol
CID 71618827
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 24787419

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 122216735) is [(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is IKKYEWJNVMQFPK-VGGYQFRISA-N. The full InChI is InChI=1S/C36H42O10/c1-24(37)42-32-30(39-20-26-15-9-5-10-16-26)28(22-38-19-25-13-7-4-8-14-25)43-34(32)41-23-29-31(40-21-27-17-11-6-12-18-27)33-35(44-29)46-36(2,3)45-33/h4-18,28-35H,19-23H2,1-3H3/t28-,29-,30-,31-,32+,33+,34+,35+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 634.72 g/mol, XLogP of 4.92, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 122216735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).