(4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane

C16H25BrO6 — CID 101206021

IUPAC(4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCOCO[C@H](CC#CBr)[C@@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H25BrO6/c1-15(2)20-9-12(21-15)14-13(22-16(3,4)23-14)11(7-6-8-17)19-10-18-5/h11-14H,7,9-10H2,1-5H3/t11-,12-,13+,14+/m1/s1
InChIKeyZBAZYNIWCMMLTC-MQYQWHSLSA-N
MW393.27 g/mol
LogP2.39
Rot. Bonds6

About (4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane

(4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 101206021) has the molecular formula C16H25BrO6 and a molecular weight of 393.27 g/mol. Its IUPAC name is (4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID101206021
Molecular FormulaC16H25BrO6
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Name(4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCOCO[C@H](CC#CBr)[C@@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H25BrO6/c1-15(2)20-9-12(21-15)14-13(22-16(3,4)23-14)11(7-6-8-17)19-10-18-5/h11-14H,7,9-10H2,1-5H3/t11-,12-,13+,14+/m1/s1
InChIKeyZBAZYNIWCMMLTC-MQYQWHSLSA-N
XLogP2.39
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-methylsulfonyloxybutyl] methanesulfonate
CID 10951276
(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonitrile oxide
CID 101003430
(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[1-(2-methoxyethoxy)ethoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 58860214
(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238
[(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane
CID 101161098
(Z,1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-en-1-ol
CID 11808745
1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol
CID 73334090
sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 44511294
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-one
CID 11044782
(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4-[1-(2-methylpropoxy)ethoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 58860262
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (CID 101206021) is (4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane is COCO[C@H](CC#CBr)[C@@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is ZBAZYNIWCMMLTC-MQYQWHSLSA-N. The full InChI is InChI=1S/C16H25BrO6/c1-15(2)20-9-12(21-15)14-13(22-16(3,4)23-14)11(7-6-8-17)19-10-18-5/h11-14H,7,9-10H2,1-5H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of (4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
(4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 393.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(1R)-4-bromo-1-(methoxymethoxy)but-3-ynyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 101206021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).