(2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane

C33H44O6 — CID 158370028

IUPAC(2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane
SMILESC.C[C@@H]1OC(=O)[C@@](c2ccccc2)(C2CCCCC2)O1.C[C@H]1OC(=O)[C@](c2ccccc2)(C2CCCCC2)O1
InChIInChI=1S/2C16H20O3.CH4/c2*1-12-18-15(17)16(19-12,13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2*2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3;1H4/t2*12-,16-;/m10./s1
InChIKeyGUMPGVJAZIPAHB-JWASRANLSA-N
MW536.71 g/mol
LogP7.40
Rot. Bonds4

About (2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane

(2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane (PubChem CID 158370028) has the molecular formula C33H44O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is (2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane.

Molecular Properties

Compound Name(2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane
PubChem CID158370028
Molecular FormulaC33H44O6
Molecular Weight536.71 g/mol
Exact Mass536.31
IUPAC Name(2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane
SMILESC.C[C@@H]1OC(=O)[C@@](c2ccccc2)(C2CCCCC2)O1.C[C@H]1OC(=O)[C@](c2ccccc2)(C2CCCCC2)O1
InChIInChI=1S/2C16H20O3.CH4/c2*1-12-18-15(17)16(19-12,13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2*2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3;1H4/t2*12-,16-;/m10./s1
InChIKeyGUMPGVJAZIPAHB-JWASRANLSA-N
XLogP7.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane with MolForge

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Related Compounds

(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one
CID 59885970
(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
CID 101105707
(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 58954920
5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
CID 141379278
14,27-dimethyl-16,16,25,25-tetraphenyl-2,5,8,11,15,26,30,33,36,39-decaoxatetracyclo[38.4.0.013,17.024,28]tetratetraconta-1(44),13,27,40,42-pentaene-12,29-dione
CID 53344219
4-methyl-3,3-diphenyloxetan-2-one
CID 87128562
(4S)-3-[(5S)-5-methyl-5-propan-2-yloxolan-2-yl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101184739
1-(2-cyclohexyl-2-phenyl-1,3-dioxan-5-yl)piperidine;hydrochloride
CID 3052092
2-[(2Z)-cyclooct-2-en-1-yl]-3-methyl-2-phenyloxirane
CID 56954055
3,4-dimethyl-2,2-diphenyloxetane
CID 14290990
12,25-dimethyl-14,14,23,23-tetraphenyl-6,9,13,24,28,31-hexaoxapentacyclo[30.2.2.22,5.011,15.022,26]octatriaconta-1(35),2(38),3,5(37),11,25,32(36),33-octaene-10,27-dione
CID 53343472
(1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 131856201

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane?
The IUPAC name of (2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane (CID 158370028) is (2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane.
What is the SMILES notation for (2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane?
The canonical SMILES for (2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane is C.C[C@@H]1OC(=O)[C@@](c2ccccc2)(C2CCCCC2)O1.C[C@H]1OC(=O)[C@](c2ccccc2)(C2CCCCC2)O1.
What is the InChIKey of (2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane?
The InChIKey is GUMPGVJAZIPAHB-JWASRANLSA-N. The full InChI is InChI=1S/2C16H20O3.CH4/c2*1-12-18-15(17)16(19-12,13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2*2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3;1H4/t2*12-,16-;/m10./s1.
What are the key properties of (2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane?
(2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane has a molecular weight of 536.71 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane is sourced from PubChem (CID 158370028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).