(4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane

C28H44O6 — CID 101379241

IUPAC(4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane
SMILESC=C[C@H]1C[C@H](OCc2ccccc2)O[C@@H]([C@H](C)[C@@H](C[C@@H]2OC(C)(C)O[C@H](C(C)C)[C@H]2C)OC)O1
InChIInChI=1S/C28H44O6/c1-9-22-15-25(30-17-21-13-11-10-12-14-21)32-27(31-22)20(5)23(29-8)16-24-19(4)26(18(2)3)34-28(6,7)33-24/h9-14,18-20,22-27H,1,15-17H2,2-8H3/t19-,20+,22-,23+,24-,25+,26+,27-/m0/s1
InChIKeyMWLWFRKAEMIVCD-SWVZTFLDSA-N
MW476.65 g/mol
LogP5.70
Rot. Bonds10

About (4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane

(4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane (PubChem CID 101379241) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is (4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane
PubChem CID101379241
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name(4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane
SMILESC=C[C@H]1C[C@H](OCc2ccccc2)O[C@@H]([C@H](C)[C@@H](C[C@@H]2OC(C)(C)O[C@H](C(C)C)[C@H]2C)OC)O1
InChIInChI=1S/C28H44O6/c1-9-22-15-25(30-17-21-13-11-10-12-14-21)32-27(31-22)20(5)23(29-8)16-24-19(4)26(18(2)3)34-28(6,7)33-24/h9-14,18-20,22-27H,1,15-17H2,2-8H3/t19-,20+,22-,23+,24-,25+,26+,27-/m0/s1
InChIKeyMWLWFRKAEMIVCD-SWVZTFLDSA-N
XLogP5.70
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane with MolForge

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Related Compounds

(4S,5S,6S)-2,2,5-trimethyl-4-[(3S)-3-methyl-2-methylidene-4-phenylmethoxybutyl]-6-propan-2-yl-1,3-dioxane
CID 101258879
(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621
(2S,3R,4S,6S)-6-ethenyl-2-methoxy-3,4-bis(phenylmethoxy)oxane
CID 46914368
(4S)-2,2-dimethyl-4-[(2R,3S)-3-methyl-2-phenylmethoxypent-4-enyl]-1,3-dioxolane
CID 10661190
(4S,5S,6S)-2,2,5-trimethyl-4-(2-methyl-1-phenylmethoxypropan-2-yl)-6-[(2R)-pent-4-en-2-yl]-1,3-dioxane
CID 101089779
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(4S,5R)-5-ethenyl-2-methoxy-3,3-dimethyl-4-phenylmethoxyoxolane
CID 102188861
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101091396
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 134930827
(2R,3S,5R)-5-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11771686
(2R,4S,6S)-2-ethenyl-6-methoxy-2-methyl-4-phenylmethoxyoxane
CID 14056916

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane?
The IUPAC name of (4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane (CID 101379241) is (4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane.
What is the SMILES notation for (4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane?
The canonical SMILES for (4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane is C=C[C@H]1C[C@H](OCc2ccccc2)O[C@@H]([C@H](C)[C@@H](C[C@@H]2OC(C)(C)O[C@H](C(C)C)[C@H]2C)OC)O1.
What is the InChIKey of (4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane?
The InChIKey is MWLWFRKAEMIVCD-SWVZTFLDSA-N. The full InChI is InChI=1S/C28H44O6/c1-9-22-15-25(30-17-21-13-11-10-12-14-21)32-27(31-22)20(5)23(29-8)16-24-19(4)26(18(2)3)34-28(6,7)33-24/h9-14,18-20,22-27H,1,15-17H2,2-8H3/t19-,20+,22-,23+,24-,25+,26+,27-/m0/s1.
What are the key properties of (4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane?
(4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane has a molecular weight of 476.65 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4-[(2R,3R)-3-[(2S,4R,6R)-4-ethenyl-6-phenylmethoxy-1,3-dioxan-2-yl]-2-methoxybutyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 101379241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).