2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid

C17H18O6 — CID 130359457

IUPAC2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid
SMILESC[C@@H]1C2O[C@H]3C(OC(=O)c4ccccc4C(=O)O)[C@H](O[C@@H]13)[C@H]2C
InChIInChI=1S/C17H18O6/c1-7-11-8(2)13-15(14(21-11)12(7)22-13)23-17(20)10-6-4-3-5-9(10)16(18)19/h3-8,11-15H,1-2H3,(H,18,19)/t7-,8+,11?,12+,13-,14-,15?/m1/s1
InChIKeyJHCWVMLVQJUOMV-HLCTZVMOSA-N
MW318.33 g/mol
LogP1.73
Rot. Bonds3

About 2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid

2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid (PubChem CID 130359457) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid
PubChem CID130359457
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid
SMILESC[C@@H]1C2O[C@H]3C(OC(=O)c4ccccc4C(=O)O)[C@H](O[C@@H]13)[C@H]2C
InChIInChI=1S/C17H18O6/c1-7-11-8(2)13-15(14(21-11)12(7)22-13)23-17(20)10-6-4-3-5-9(10)16(18)19/h3-8,11-15H,1-2H3,(H,18,19)/t7-,8+,11?,12+,13-,14-,15?/m1/s1
InChIKeyJHCWVMLVQJUOMV-HLCTZVMOSA-N
XLogP1.73
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid with MolForge

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Related Compounds

2-[[(1R,2R,3R,4S,5S,6S,7S)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-yl]oxycarbonyl]benzoic acid
CID 130360913
2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid
CID 155171240
disodium;(1R,3S,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol;2-[[(1S,3R,4R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate;tris(2-[[(1R,3S,4S,5S,7R,8S,9R)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoate);bis([(1R)-1-phenylethyl]azanium);bis([(1S)-1-phenylethyl]azanium);dihydroxide
CID 157121646
[(1R,6S,8R)-8-hydroxy-9-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 146209562
2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzoic acid
CID 5194167
2-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxycarbonyl]benzoic acid
CID 11152284
formaldehyde;phthalic acid
CID 174659618
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
ethene;2-ethoxycarbonylbenzoic acid
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CID 67386665

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid?
The IUPAC name of 2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid (CID 130359457) is 2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid?
The canonical SMILES for 2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid is C[C@@H]1C2O[C@H]3C(OC(=O)c4ccccc4C(=O)O)[C@H](O[C@@H]13)[C@H]2C.
What is the InChIKey of 2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid?
The InChIKey is JHCWVMLVQJUOMV-HLCTZVMOSA-N. The full InChI is InChI=1S/C17H18O6/c1-7-11-8(2)13-15(14(21-11)12(7)22-13)23-17(20)10-6-4-3-5-9(10)16(18)19/h3-8,11-15H,1-2H3,(H,18,19)/t7-,8+,11?,12+,13-,14-,15?/m1/s1.
What are the key properties of 2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid?
2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5R,7S,8R,9S)-8,9-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 130359457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).