[2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate

C20H30O6 — CID 139537824

IUPAC[2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)Oc2ccccc2C(O)OCCO)C1
InChIInChI=1S/C20H30O6/c1-13(2)15-9-8-14(3)12-18(15)26-20(23)25-17-7-5-4-6-16(17)19(22)24-11-10-21/h4-7,13-15,18-19,21-22H,8-12H2,1-3H3
InChIKeyBPGWIWVJTWNFND-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.66
Rot. Bonds7

About [2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate

[2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate (PubChem CID 139537824) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name[2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate
PubChem CID139537824
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)Oc2ccccc2C(O)OCCO)C1
InChIInChI=1S/C20H30O6/c1-13(2)15-9-8-14(3)12-18(15)26-20(23)25-17-7-5-4-6-16(17)19(22)24-11-10-21/h4-7,13-15,18-19,21-22H,8-12H2,1-3H3
InChIKeyBPGWIWVJTWNFND-UHFFFAOYSA-N
XLogP3.66
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 11433475
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
(5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate
CID 85388952
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane
CID 142371563
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate
CID 135024955
ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
CID 174452355
[(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 138643556
(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 123406645
carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate
CID 175332700

Frequently Asked Questions

What is the IUPAC name of [2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of [2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate (CID 139537824) is [2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for [2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for [2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate is CC1CCC(C(C)C)C(OC(=O)Oc2ccccc2C(O)OCCO)C1.
What is the InChIKey of [2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The InChIKey is BPGWIWVJTWNFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-13(2)15-9-8-14(3)12-18(15)26-20(23)25-17-7-5-4-6-16(17)19(22)24-11-10-21/h4-7,13-15,18-19,21-22H,8-12H2,1-3H3.
What are the key properties of [2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
[2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate has a molecular weight of 366.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 139537824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).