(4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane

C25H48O7 — CID 134878393

IUPAC(4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane
SMILESCOC(COC(C)(C)OC)[C@@H](C)[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H]2OC(C)(C)OC[C@@H]2C)[C@H]1C
InChIInChI=1S/C25H48O7/c1-15-13-28-24(7,8)30-20(15)17(3)22-18(4)21(31-25(9,10)32-22)16(2)19(26-11)14-29-23(5,6)27-12/h15-22H,13-14H2,1-12H3/t15-,16+,17+,18-,19?,20-,21+,22+/m0/s1
InChIKeyAFXQBUYENXVASJ-NYTQSOJMSA-N
MW460.65 g/mol
LogP4.62
Rot. Bonds9

About (4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane

(4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane (PubChem CID 134878393) has the molecular formula C25H48O7 and a molecular weight of 460.65 g/mol. Its IUPAC name is (4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name(4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane
PubChem CID134878393
Molecular FormulaC25H48O7
Molecular Weight460.65 g/mol
Exact Mass460.34
IUPAC Name(4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane
SMILESCOC(COC(C)(C)OC)[C@@H](C)[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H]2OC(C)(C)OC[C@@H]2C)[C@H]1C
InChIInChI=1S/C25H48O7/c1-15-13-28-24(7,8)30-20(15)17(3)22-18(4)21(31-25(9,10)32-22)16(2)19(26-11)14-29-23(5,6)27-12/h15-22H,13-14H2,1-12H3/t15-,16+,17+,18-,19?,20-,21+,22+/m0/s1
InChIKeyAFXQBUYENXVASJ-NYTQSOJMSA-N
XLogP4.62
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3,7,11-trimethyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137639178
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3,7,11-trimethyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137659280
CID 139588454
CID 139588454
(2S,3S,6R,11R)-3,11-dimethyl-2-(oxan-2-yloxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 12041355
(2S,3S,6R,11R)-2-(methoxymethoxymethyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecane
CID 44303223
(2S,4R,6R,8S)-2,4,8-Trimethyl-1,7-dioxaspiro-[5.5]undecane
CID 10442731
(2S,4aS,6R,8aR)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 10870683
(4S,5R,6R)-2,2,5-trimethyl-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-[(4R,5R,6S)-2,2,5-trimethyl-6-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]-1,3-dioxan-4-yl]-1,3-dioxane
CID 10885760
(2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 10904442
(2S,3R,6S)-3-methyl-2-pentan-3-yl-1,7-dioxaspiro[5.5]undecane
CID 10999136
(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propan-1-ol
CID 11439354
2-hexyl-decyl 4-O-(alpha-d-glucopyranosyl)-alpha-d-glucopyranoside
CID 11852367

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane?
The IUPAC name of (4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane (CID 134878393) is (4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane.
What is the SMILES notation for (4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane?
The canonical SMILES for (4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane is COC(COC(C)(C)OC)[C@@H](C)[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H]2OC(C)(C)OC[C@@H]2C)[C@H]1C.
What is the InChIKey of (4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane?
The InChIKey is AFXQBUYENXVASJ-NYTQSOJMSA-N. The full InChI is InChI=1S/C25H48O7/c1-15-13-28-24(7,8)30-20(15)17(3)22-18(4)21(31-25(9,10)32-22)16(2)19(26-11)14-29-23(5,6)27-12/h15-22H,13-14H2,1-12H3/t15-,16+,17+,18-,19?,20-,21+,22+/m0/s1.
What are the key properties of (4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane?
(4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane has a molecular weight of 460.65 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 134878393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).