(2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one

C16H28O4 — CID 134931409

IUPAC(2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one
SMILESCC(C)(C)[C@@]1(C)OCC(=O)C(C(O)C2CCCCC2)O1
InChIInChI=1S/C16H28O4/c1-15(2,3)16(4)19-10-12(17)14(20-16)13(18)11-8-6-5-7-9-11/h11,13-14,18H,5-10H2,1-4H3/t13?,14?,16-/m0/s1
InChIKeyMUGPDMQHMSSFJC-XUJLQICISA-N
MW284.40 g/mol
LogP2.67
Rot. Bonds2

About (2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one

(2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one (PubChem CID 134931409) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one
PubChem CID134931409
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one
SMILESCC(C)(C)[C@@]1(C)OCC(=O)C(C(O)C2CCCCC2)O1
InChIInChI=1S/C16H28O4/c1-15(2,3)16(4)19-10-12(17)14(20-16)13(18)11-8-6-5-7-9-11/h11,13-14,18H,5-10H2,1-4H3/t13?,14?,16-/m0/s1
InChIKeyMUGPDMQHMSSFJC-XUJLQICISA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-cyclohexyl-[(1R)-2,2-dimethylcyclopropyl]methanol
CID 101342425
cyclooctyl(cyclopropyl)methanol
CID 80603317
cyclopentyl-(2,2-dimethylcyclopropyl)methanol
CID 76740101
(4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 11696740
(4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide
CID 2301711
(S)-cyclohexyl-[(2S)-oxolan-2-yl]methanol
CID 11240858
S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate
CID 56958322
(S)-cyclohexyl-[(1S)-1-methyl-2-methylidenecyclopropyl]methanol
CID 10866947
cyclobutyl-(2,2-dimethylcyclopropyl)methanol
CID 107005486
1-cyclohexyl-2-cyclopentylethane-1,2-diol
CID 103459295
cyclohexyl(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 105100583
(3-cycloheptyl-2-hydroxybutan-2-yl)phosphonic acid
CID 130286975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one?
The IUPAC name of (2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one (CID 134931409) is (2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one.
What is the SMILES notation for (2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one?
The canonical SMILES for (2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one is CC(C)(C)[C@@]1(C)OCC(=O)C(C(O)C2CCCCC2)O1.
What is the InChIKey of (2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one?
The InChIKey is MUGPDMQHMSSFJC-XUJLQICISA-N. The full InChI is InChI=1S/C16H28O4/c1-15(2,3)16(4)19-10-12(17)14(20-16)13(18)11-8-6-5-7-9-11/h11,13-14,18H,5-10H2,1-4H3/t13?,14?,16-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one?
(2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one has a molecular weight of 284.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one is sourced from PubChem (CID 134931409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).