[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate

C41H50O10 — CID 101132923

IUPAC[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate
SMILESC=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C41H50O10/c1-6-32(44-24-29-18-12-8-13-19-29)38(45-25-30-20-14-9-15-21-30)33(26-43-23-28-16-10-7-11-17-28)47-35(42)22-31-36(34-27-46-40(2,3)49-34)48-39-37(31)50-41(4,5)51-39/h6-21,31-34,36-39H,1,22-27H2,2-5H3/t31-,32-,33-,34-,36+,37-,38+,39-/m1/s1
InChIKeyCJDXNCYMHDPCOI-ZIFRPGBQSA-N
MW702.84 g/mol
LogP6.51
Rot. Bonds17

About [(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate

[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate (PubChem CID 101132923) has the molecular formula C41H50O10 and a molecular weight of 702.84 g/mol. Its IUPAC name is [(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate
PubChem CID101132923
Molecular FormulaC41H50O10
Molecular Weight702.84 g/mol
Exact Mass702.34
IUPAC Name[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate
SMILESC=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C41H50O10/c1-6-32(44-24-29-18-12-8-13-19-29)38(45-25-30-20-14-9-15-21-30)33(26-43-23-28-16-10-7-11-17-28)47-35(42)22-31-36(34-27-46-40(2,3)49-34)48-39-37(31)50-41(4,5)51-39/h6-21,31-34,36-39H,1,22-27H2,2-5H3/t31-,32-,33-,34-,36+,37-,38+,39-/m1/s1
InChIKeyCJDXNCYMHDPCOI-ZIFRPGBQSA-N
XLogP6.51
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate with MolForge

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Related Compounds

(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975
[(2R,3R)-4-hydroxy-1,3-bis(phenylmethoxy)hex-5-en-2-yl] acetate
CID 101392493
[(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] 2-phenylacetate
CID 101174251
(E,4S,5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-bis(phenylmethoxy)pent-2-enal
CID 10074545
[(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] 3,4,5-tris(phenylmethoxy)benzoate
CID 102310963
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941220
[(3aS,5S,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941219
[(2S,3S,4R)-2,3-bis(methoxymethoxy)-4-phenylmethoxyhex-5-enoxy]methylbenzene
CID 122213469
[(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 [(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate?
The IUPAC name of [(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate (CID 101132923) is [(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate.
What is the SMILES notation for [(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate?
The canonical SMILES for [(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate is C=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate?
The InChIKey is CJDXNCYMHDPCOI-ZIFRPGBQSA-N. The full InChI is InChI=1S/C41H50O10/c1-6-32(44-24-29-18-12-8-13-19-29)38(45-25-30-20-14-9-15-21-30)33(26-43-23-28-16-10-7-11-17-28)47-35(42)22-31-36(34-27-46-40(2,3)49-34)48-39-37(31)50-41(4,5)51-39/h6-21,31-34,36-39H,1,22-27H2,2-5H3/t31-,32-,33-,34-,36+,37-,38+,39-/m1/s1.
What are the key properties of [(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate?
[(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate has a molecular weight of 702.84 g/mol, XLogP of 6.51, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] 2-[(3aR,5S,6R,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]acetate is sourced from PubChem (CID 101132923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).