3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid

C16H24O7 — CID 100639157

IUPAC3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C(O)(CC(=O)O)CC(=O)O)C2
InChIInChI=1S/C16H24O7/c1-14(2)9-4-5-15(14,3)10(6-9)23-13(21)16(22,7-11(17)18)8-12(19)20/h9-10,22H,4-8H2,1-3H3,(H,17,18)(H,19,20)/t9-,10+,15-/m0/s1
InChIKeyOAWJOZQLMVETKE-WMFXKJRFSA-N
MW328.36 g/mol
LogP1.42
Rot. Bonds6

About 3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid

3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid (PubChem CID 100639157) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid.

Molecular Properties

Compound Name3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid
PubChem CID100639157
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C(O)(CC(=O)O)CC(=O)O)C2
InChIInChI=1S/C16H24O7/c1-14(2)9-4-5-15(14,3)10(6-9)23-13(21)16(22,7-11(17)18)8-12(19)20/h9-10,22H,4-8H2,1-3H3,(H,17,18)(H,19,20)/t9-,10+,15-/m0/s1
InChIKeyOAWJOZQLMVETKE-WMFXKJRFSA-N
XLogP1.42
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-hydroxy-2-[2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]butanedioic acid
CID 100899929
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,3,3-tetramethylbutanedioate
CID 11374256
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate
CID 4241525
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate
CID 11271457
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
(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,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid?
The IUPAC name of 3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid (CID 100639157) is 3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid.
What is the SMILES notation for 3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid?
The canonical SMILES for 3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid is CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C(O)(CC(=O)O)CC(=O)O)C2.
What is the InChIKey of 3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid?
The InChIKey is OAWJOZQLMVETKE-WMFXKJRFSA-N. The full InChI is InChI=1S/C16H24O7/c1-14(2)9-4-5-15(14,3)10(6-9)23-13(21)16(22,7-11(17)18)8-12(19)20/h9-10,22H,4-8H2,1-3H3,(H,17,18)(H,19,20)/t9-,10+,15-/m0/s1.
What are the key properties of 3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid?
3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid has a molecular weight of 328.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid is sourced from PubChem (CID 100639157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).