[(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate

C25H32O5 — CID 143758863

IUPAC[(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate
SMILESCCc1cc(C)cc(CC)c1C1=C(OC(=O)OCC(C)C)[C@@H]2C3CCC(O3)[C@@H]2C1=O
InChIInChI=1S/C25H32O5/c1-6-15-10-14(5)11-16(7-2)19(15)22-23(26)20-17-8-9-18(29-17)21(20)24(22)30-25(27)28-12-13(3)4/h10-11,13,17-18,20-21H,6-9,12H2,1-5H3/t17?,18?,20-,21+/m0/s1
InChIKeyQZKLJKICGQBSJO-RRIIRSAJSA-N
MW412.53 g/mol
LogP5.02
Rot. Bonds6

About [(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate

[(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate (PubChem CID 143758863) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is [(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate
PubChem CID143758863
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate
SMILESCCc1cc(C)cc(CC)c1C1=C(OC(=O)OCC(C)C)[C@@H]2C3CCC(O3)[C@@H]2C1=O
InChIInChI=1S/C25H32O5/c1-6-15-10-14(5)11-16(7-2)19(15)22-23(26)20-17-8-9-18(29-17)21(20)24(22)30-25(27)28-12-13(3)4/h10-11,13,17-18,20-21H,6-9,12H2,1-5H3/t17?,18?,20-,21+/m0/s1
InChIKeyQZKLJKICGQBSJO-RRIIRSAJSA-N
XLogP5.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate with MolForge

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Related Compounds

4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 67283452
[(2R,6S)-8-ethyl-5-oxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] cyclopropanecarboxylate
CID 143758932
[(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 90083983
[(1S,2S,6R,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 58070823
[2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxolan-2-yl)-3-oxo-4,5,6,6a-tetrahydro-3aH-pentalen-1-yl] acetate
CID 69179550
[(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 58070856
(2R,6R)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758810
(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 147942266
[6-(2,6-diethyl-4-methylphenyl)-3-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] 2-methoxyacetate
CID 143504040
[5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate
CID 118461398
(2R)-2-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]butanamide
CID 98532850
(2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 27519445

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate?
The IUPAC name of [(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate (CID 143758863) is [(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate.
What is the SMILES notation for [(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate?
The canonical SMILES for [(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate is CCc1cc(C)cc(CC)c1C1=C(OC(=O)OCC(C)C)[C@@H]2C3CCC(O3)[C@@H]2C1=O.
What is the InChIKey of [(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate?
The InChIKey is QZKLJKICGQBSJO-RRIIRSAJSA-N. The full InChI is InChI=1S/C25H32O5/c1-6-15-10-14(5)11-16(7-2)19(15)22-23(26)20-17-8-9-18(29-17)21(20)24(22)30-25(27)28-12-13(3)4/h10-11,13,17-18,20-21H,6-9,12H2,1-5H3/t17?,18?,20-,21+/m0/s1.
What are the key properties of [(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate?
[(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate has a molecular weight of 412.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-(2,6-diethyl-4-methylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropyl carbonate is sourced from PubChem (CID 143758863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).