trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate

C16H18O5 — CID 97257792

IUPACtrans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate
SMILESC[C@@H]1C[C@H](C(=O)OCc2ccc3c(c2)OCO3)CCC1=O
InChIInChI=1S/C16H18O5/c1-10-6-12(3-4-13(10)17)16(18)19-8-11-2-5-14-15(7-11)21-9-20-14/h2,5,7,10,12H,3-4,6,8-9H2,1H3/t10-,12-/m1/s1
InChIKeyOTTSVVZWSBCXCU-ZYHUDNBSSA-N
MW290.31 g/mol
LogP2.46
Rot. Bonds3

About trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate

trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate (PubChem CID 97257792) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate
PubChem CID97257792
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Nametrans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate
SMILESC[C@@H]1C[C@H](C(=O)OCc2ccc3c(c2)OCO3)CCC1=O
InChIInChI=1S/C16H18O5/c1-10-6-12(3-4-13(10)17)16(18)19-8-11-2-5-14-15(7-11)21-9-20-14/h2,5,7,10,12H,3-4,6,8-9H2,1H3/t10-,12-/m1/s1
InChIKeyOTTSVVZWSBCXCU-ZYHUDNBSSA-N
XLogP2.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 87044292
1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
CID 55313867
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
CID 63906029
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
1,3-benzodioxol-5-ylmethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921422
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
1,3-benzodioxol-5-ylmethyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469835
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036246
1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170922116
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884

Frequently Asked Questions

What is the IUPAC name of trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate (CID 97257792) is trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate is C[C@@H]1C[C@H](C(=O)OCc2ccc3c(c2)OCO3)CCC1=O.
What is the InChIKey of trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is OTTSVVZWSBCXCU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H18O5/c1-10-6-12(3-4-13(10)17)16(18)19-8-11-2-5-14-15(7-11)21-9-20-14/h2,5,7,10,12H,3-4,6,8-9H2,1H3/t10-,12-/m1/s1.
What are the key properties of trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate?
trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-1,3-benzodioxol-5-ylmethyl (1R,3R)-3-methyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 97257792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).