2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

C27H50O7 — CID 159165729

IUPAC2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OCC(O)CO.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OCCO
InChIInChI=1S/C14H26O4.C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)14(17)18-8-11(16)7-15;1-9(2)11-5-4-10(3)8-12(11)13(15)16-7-6-14/h9-13,15-16H,4-8H2,1-3H3;9-12,14H,4-8H2,1-3H3/t10-,11?,12+,13-;10-,11+,12-/m11/s1
InChIKeyKLAVQULKOKJIKW-OCSWJTSFSA-N
MW486.69 g/mol
LogP3.82
Rot. Bonds9

About 2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 159165729) has the molecular formula C27H50O7 and a molecular weight of 486.69 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID159165729
Molecular FormulaC27H50O7
Molecular Weight486.69 g/mol
Exact Mass486.36
IUPAC Name2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OCC(O)CO.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OCCO
InChIInChI=1S/C14H26O4.C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)14(17)18-8-11(16)7-15;1-9(2)11-5-4-10(3)8-12(11)13(15)16-7-6-14/h9-13,15-16H,4-8H2,1-3H3;9-12,14H,4-8H2,1-3H3/t10-,11?,12+,13-;10-,11+,12-/m11/s1
InChIKeyKLAVQULKOKJIKW-OCSWJTSFSA-N
XLogP3.82
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(2-hydroxyethoxy)ethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 21426272
2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275689
1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate
CID 68914350
2-hydroxyethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;2-hydroxypropyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 159592840
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 73053416
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275677
tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 66984791
1,3-dihydroxypropan-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate;2-hydroxyethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;1-hydroxypropan-2-yl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;2-hydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 159625977
2,3-dihydroxypropyl 3,7,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate
CID 90897293
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (CID 159165729) is 2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OCC(O)CO.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OCCO.
What is the InChIKey of 2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is KLAVQULKOKJIKW-OCSWJTSFSA-N. The full InChI is InChI=1S/C14H26O4.C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)14(17)18-8-11(16)7-15;1-9(2)11-5-4-10(3)8-12(11)13(15)16-7-6-14/h9-13,15-16H,4-8H2,1-3H3;9-12,14H,4-8H2,1-3H3/t10-,11?,12+,13-;10-,11+,12-/m11/s1.
What are the key properties of 2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 486.69 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 159165729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).