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

C19H24O6 — CID 130360913

IUPAC2-[[(1R,2R,3R,4S,5S,6S,7S)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-yl]oxycarbonyl]benzoic acid
SMILESCO[C@@H]1[C@@H](C)[C@H]2O[C@H]([C@@H](C)[C@@H]2C)[C@@H]1OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H24O6/c1-9-10(2)16-17(15(23-4)11(3)14(9)24-16)25-19(22)13-8-6-5-7-12(13)18(20)21/h5-11,14-17H,1-4H3,(H,20,21)/t9-,10-,11-,14-,15+,16+,17+/m0/s1
InChIKeyGMNAJHBJMOZECD-NIMLZYRJSA-N
MW348.40 g/mol
LogP2.61
Rot. Bonds4

About 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

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 (PubChem CID 130360913) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(1R,2R,3R,4S,5S,6S,7S)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-yl]oxycarbonyl]benzoic acid
PubChem CID130360913
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name2-[[(1R,2R,3R,4S,5S,6S,7S)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-yl]oxycarbonyl]benzoic acid
SMILESCO[C@@H]1[C@@H](C)[C@H]2O[C@H]([C@@H](C)[C@@H]2C)[C@@H]1OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C19H24O6/c1-9-10(2)16-17(15(23-4)11(3)14(9)24-16)25-19(22)13-8-6-5-7-12(13)18(20)21/h5-11,14-17H,1-4H3,(H,20,21)/t9-,10-,11-,14-,15+,16+,17+/m0/s1
InChIKeyGMNAJHBJMOZECD-NIMLZYRJSA-N
XLogP2.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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CID 130359457
2-[[(1S,5R,6S,8R)-9,10-dimethyl-2,7-dioxatricyclo[4.3.1.03,8]decan-5-yl]oxycarbonyl]benzoic acid
CID 155171240
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
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(1R,5S,6R,8R)-8-benzoyloxy-9-methoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
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CID 139195325
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzoic acid
CID 5194167
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
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(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate
CID 58784418
(5-hydroxy-4-methoxy-2,6-dimethyloxan-3-yl) benzoate
CID 59065466
bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate
CID 15747822

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1[C@@H](C)[C@H]2O[C@H]([C@@H](C)[C@@H]2C)[C@@H]1OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is GMNAJHBJMOZECD-NIMLZYRJSA-N. The full InChI is InChI=1S/C19H24O6/c1-9-10(2)16-17(15(23-4)11(3)14(9)24-16)25-19(22)13-8-6-5-7-12(13)18(20)21/h5-11,14-17H,1-4H3,(H,20,21)/t9-,10-,11-,14-,15+,16+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 348.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130360913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).