(1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol

C25H38O9 — CID 53349248

IUPAC(1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol
SMILESCOCO[C@@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)C#C[C@@H](CCOCc1ccc(OC)cc1)OCOC
InChIInChI=1S/C25H38O9/c1-18(31-16-27-4)23-24(34-25(2,3)33-23)22(26)12-11-21(32-17-28-5)13-14-30-15-19-7-9-20(29-6)10-8-19/h7-10,18,21-24,26H,13-17H2,1-6H3/t18-,21-,22-,23-,24-/m0/s1
InChIKeyHZBTYJDFJKGZOT-NHKCCNDQSA-N
MW482.57 g/mol
LogP2.48
Rot. Bonds14

About (1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol

(1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol (PubChem CID 53349248) has the molecular formula C25H38O9 and a molecular weight of 482.57 g/mol. Its IUPAC name is (1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol.

Molecular Properties

Compound Name(1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol
PubChem CID53349248
Molecular FormulaC25H38O9
Molecular Weight482.57 g/mol
Exact Mass482.25
IUPAC Name(1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol
SMILESCOCO[C@@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)C#C[C@@H](CCOCc1ccc(OC)cc1)OCOC
InChIInChI=1S/C25H38O9/c1-18(31-16-27-4)23-24(34-25(2,3)33-23)22(26)12-11-21(32-17-28-5)13-14-30-15-19-7-9-20(29-6)10-8-19/h7-10,18,21-24,26H,13-17H2,1-6H3/t18-,21-,22-,23-,24-/m0/s1
InChIKeyHZBTYJDFJKGZOT-NHKCCNDQSA-N
XLogP2.48
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 11471994
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(1R,2S,3R)-1-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-1-phenylpentane-2,3-diol
CID 54598131
(4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-4-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-6-[(2S,3S)-3-[(2S)-oxiran-2-yl]butan-2-yl]-1,3-dioxane
CID 10886064
(4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol
CID 102094772
(2R,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]hexan-2-ol
CID 135011021
(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-ol
CID 10878674
(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol
CID 10747636
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
(3R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-3-ol
CID 89257971
(2S)-2-[(4S,5S,6R)-6-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-ol
CID 11315402

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol?
The IUPAC name of (1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol (CID 53349248) is (1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol.
What is the SMILES notation for (1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol?
The canonical SMILES for (1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol is COCO[C@@H](C)[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)C#C[C@@H](CCOCc1ccc(OC)cc1)OCOC.
What is the InChIKey of (1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol?
The InChIKey is HZBTYJDFJKGZOT-NHKCCNDQSA-N. The full InChI is InChI=1S/C25H38O9/c1-18(31-16-27-4)23-24(34-25(2,3)33-23)22(26)12-11-21(32-17-28-5)13-14-30-15-19-7-9-20(29-6)10-8-19/h7-10,18,21-24,26H,13-17H2,1-6H3/t18-,21-,22-,23-,24-/m0/s1.
What are the key properties of (1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol?
(1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol has a molecular weight of 482.57 g/mol, XLogP of 2.48, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol is sourced from PubChem (CID 53349248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).