bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate

C29H46O5 — CID 11271457

IUPACbis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate
SMILESCC(C)(C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C(=O)C(C)(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C29H46O5/c1-24(2,22(31)33-19-15-17-11-13-28(19,9)26(17,5)6)21(30)25(3,4)23(32)34-20-16-18-12-14-29(20,10)27(18,7)8/h17-20H,11-16H2,1-10H3/t17-,18-,19-,20-,28+,29+/m0/s1
InChIKeyLULVQICOJYCWCE-DTHWLSCFSA-N
MW474.68 g/mol
LogP6.12
Rot. Bonds6

About bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate

bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate (PubChem CID 11271457) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate.

Molecular Properties

Compound Namebis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate
PubChem CID11271457
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Namebis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate
SMILESCC(C)(C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C(=O)C(C)(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C29H46O5/c1-24(2,22(31)33-19-15-17-11-13-28(19,9)26(17,5)6)21(30)25(3,4)23(32)34-20-16-18-12-14-29(20,10)27(18,7)8/h17-20H,11-16H2,1-10H3/t17-,18-,19-,20-,28+,29+/m0/s1
InChIKeyLULVQICOJYCWCE-DTHWLSCFSA-N
XLogP6.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,3,3-tetramethylbutanedioate
CID 11374256
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate
CID 4241525
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3-tetrafluoropropanoate
CID 114033260
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid
CID 100639157
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]carbamate
CID 10453143
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483

Frequently Asked Questions

What is the IUPAC name of bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate?
The IUPAC name of bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate (CID 11271457) is bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate.
What is the SMILES notation for bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate?
The canonical SMILES for bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate is CC(C)(C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C(=O)C(C)(C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate?
The InChIKey is LULVQICOJYCWCE-DTHWLSCFSA-N. The full InChI is InChI=1S/C29H46O5/c1-24(2,22(31)33-19-15-17-11-13-28(19,9)26(17,5)6)21(30)25(3,4)23(32)34-20-16-18-12-14-29(20,10)27(18,7)8/h17-20H,11-16H2,1-10H3/t17-,18-,19-,20-,28+,29+/m0/s1.
What are the key properties of bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate?
bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate has a molecular weight of 474.68 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate is sourced from PubChem (CID 11271457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).