[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate

C23H33ClO4 — CID 118152818

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate
SMILESCCC1(CC)Oc2c(Cl)cccc2[C@@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C23H33ClO4/c1-6-23(7-2)27-20-17(9-8-10-18(20)24)21(28-23)22(25)26-19-13-15(5)11-12-16(19)14(3)4/h8-10,14-16,19,21H,6-7,11-13H2,1-5H3/t15-,16+,19-,21+/m1/s1
InChIKeySGWWXXHNJGGRCJ-ZEVBXJOLSA-N
MW408.97 g/mol
LogP6.31
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate (PubChem CID 118152818) has the molecular formula C23H33ClO4 and a molecular weight of 408.97 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate
PubChem CID118152818
Molecular FormulaC23H33ClO4
Molecular Weight408.97 g/mol
Exact Mass408.21
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate
SMILESCCC1(CC)Oc2c(Cl)cccc2[C@@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C23H33ClO4/c1-6-23(7-2)27-20-17(9-8-10-18(20)24)21(28-23)22(25)26-19-13-15(5)11-12-16(19)14(3)4/h8-10,14-16,19,21H,6-7,11-13H2,1-5H3/t15-,16+,19-,21+/m1/s1
InChIKeySGWWXXHNJGGRCJ-ZEVBXJOLSA-N
XLogP6.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate (CID 118152818) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate is CCC1(CC)Oc2c(Cl)cccc2[C@@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate?
The InChIKey is SGWWXXHNJGGRCJ-ZEVBXJOLSA-N. The full InChI is InChI=1S/C23H33ClO4/c1-6-23(7-2)27-20-17(9-8-10-18(20)24)21(28-23)22(25)26-19-13-15(5)11-12-16(19)14(3)4/h8-10,14-16,19,21H,6-7,11-13H2,1-5H3/t15-,16+,19-,21+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate has a molecular weight of 408.97 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4S)-8-chloro-2,2-diethyl-4H-1,3-benzodioxine-4-carboxylate is sourced from PubChem (CID 118152818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).