(4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane

C8H12O2 — CID 102245349

IUPAC(4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane
SMILESC#C[C@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C8H12O2/c1-5-7-6(2)9-8(3,4)10-7/h1,6-7H,2-4H3/t6-,7+/m0/s1
InChIKeyWMYINBBZTHWKOC-NKWVEPMBSA-N
MW140.18 g/mol
LogP1.16
Rot. Bonds

About (4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane

(4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 102245349) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane
PubChem CID102245349
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane
SMILESC#C[C@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C8H12O2/c1-5-7-6(2)9-8(3,4)10-7/h1,6-7H,2-4H3/t6-,7+/m0/s1
InChIKeyWMYINBBZTHWKOC-NKWVEPMBSA-N
XLogP1.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-(3-bromoprop-1-ynyl)-2,2,5-trimethyl-1,3-dioxolane
CID 53253775
(1R,6R,9S)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 58479312
(1S,6S,9R)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 88893456
(4R,5R)-4-decyl-5-ethynyl-2,2-dimethyl-1,3-dioxolane
CID 10967466
(4S,6R)-6-ethynyl-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 154707074
tert-butyl-[[(4S,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 11196521
ethyl (4R,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 162400717
(2S)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pent-4-yn-2-ol
CID 11389993
(5S,6S)-2,2,3,3,5,6-hexamethyl-1,4-dioxane
CID 59124579
4-[(2-chlorophenyl)methyl]-5-ethynyl-2,2-dimethyl-1,3-dioxolane
CID 135359351
methyl 4-[(4S,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 155291401
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane (CID 102245349) is (4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane is C#C[C@H]1OC(C)(C)O[C@H]1C.
What is the InChIKey of (4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is WMYINBBZTHWKOC-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12O2/c1-5-7-6(2)9-8(3,4)10-7/h1,6-7H,2-4H3/t6-,7+/m0/s1.
What are the key properties of (4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane?
(4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 140.18 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-ethynyl-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 102245349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).