[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol

C13H24O3 — CID 51002643

IUPAC[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol
SMILESC=C(C)[C@H](C)[C@@H]1OC(C)(C)O[C@@H](CO)[C@@H]1C
InChIInChI=1S/C13H24O3/c1-8(2)9(3)12-10(4)11(7-14)15-13(5,6)16-12/h9-12,14H,1,7H2,2-6H3/t9-,10-,11-,12-/m0/s1
InChIKeyMLOMOXGTFVEPGT-BJDJZHNGSA-N
MW228.33 g/mol
LogP2.35
Rot. Bonds3

About [(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol

[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol (PubChem CID 51002643) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol
PubChem CID51002643
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol
SMILESC=C(C)[C@H](C)[C@@H]1OC(C)(C)O[C@@H](CO)[C@@H]1C
InChIInChI=1S/C13H24O3/c1-8(2)9(3)12-10(4)11(7-14)15-13(5,6)16-12/h9-12,14H,1,7H2,2-6H3/t9-,10-,11-,12-/m0/s1
InChIKeyMLOMOXGTFVEPGT-BJDJZHNGSA-N
XLogP2.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol?
The IUPAC name of [(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol (CID 51002643) is [(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol.
What is the SMILES notation for [(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol?
The canonical SMILES for [(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol is C=C(C)[C@H](C)[C@@H]1OC(C)(C)O[C@@H](CO)[C@@H]1C.
What is the InChIKey of [(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol?
The InChIKey is MLOMOXGTFVEPGT-BJDJZHNGSA-N. The full InChI is InChI=1S/C13H24O3/c1-8(2)9(3)12-10(4)11(7-14)15-13(5,6)16-12/h9-12,14H,1,7H2,2-6H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of [(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol?
[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol has a molecular weight of 228.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol is sourced from PubChem (CID 51002643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).