(4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate

C17H28O4 — CID 558073

IUPAC(4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCOC1C=CCC(C(=O)OCC2CCC(C(C)C)CC2)O1
InChIInChI=1S/C17H28O4/c1-12(2)14-9-7-13(8-10-14)11-20-17(18)15-5-4-6-16(19-3)21-15/h4,6,12-16H,5,7-11H2,1-3H3
InChIKeyGUBXMRUEVPXSRA-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.31
Rot. Bonds5

About (4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate

(4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 558073) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
PubChem CID558073
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
SMILESCOC1C=CCC(C(=O)OCC2CCC(C(C)C)CC2)O1
InChIInChI=1S/C17H28O4/c1-12(2)14-9-7-13(8-10-14)11-20-17(18)15-5-4-6-16(19-3)21-15/h4,6,12-16H,5,7-11H2,1-3H3
InChIKeyGUBXMRUEVPXSRA-UHFFFAOYSA-N
XLogP3.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10664645
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10735627
methyl (2R,3S,6R)-2-cyclohexyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441276
methyl (2R,3S,6S)-2-cyclohexyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441277
[(2R,3S,6S)-3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 44184924
ethyl (1S,3S,8aS)-3-methoxy-3,5,6,7,8,8a-hexahydro-1H-isochromene-1-carboxylate
CID 44463145
[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842719
[(3S,6S)-3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842720
[(3S,6S)-3-acetyloxy-6-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022431
[(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135031118
[3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164195
[3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164668

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of (4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate (CID 558073) is (4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for (4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for (4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate is COC1C=CCC(C(=O)OCC2CCC(C(C)C)CC2)O1.
What is the InChIKey of (4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
The InChIKey is GUBXMRUEVPXSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-12(2)14-9-7-13(8-10-14)11-20-17(18)15-5-4-6-16(19-3)21-15/h4,6,12-16H,5,7-11H2,1-3H3.
What are the key properties of (4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate?
(4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylcyclohexyl)methyl 6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 558073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).