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

C17H18O8 — CID 11152284

IUPAC2-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxycarbonyl]benzoic acid
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]3OC(=O)c3ccccc3C(=O)O)[C@H]2O1
InChIInChI=1S/C17H18O8/c1-17(2)24-13-12-11(23-16(13)25-17)10(7-21-12)22-15(20)9-6-4-3-5-8(9)14(18)19/h3-6,10-13,16H,7H2,1-2H3,(H,18,19)/t10-,11-,12+,13-,16-/m1/s1
InChIKeyBNGNVNVEWXCOJP-GUYIQFIESA-N
MW350.32 g/mol
LogP1.19
Rot. Bonds3

About 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

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 (PubChem CID 11152284) has the molecular formula C17H18O8 and a molecular weight of 350.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxycarbonyl]benzoic acid
PubChem CID11152284
Molecular FormulaC17H18O8
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Name2-[[(1S,2R,6R,8R,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxycarbonyl]benzoic acid
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]3OC(=O)c3ccccc3C(=O)O)[C@H]2O1
InChIInChI=1S/C17H18O8/c1-17(2)24-13-12-11(23-16(13)25-17)10(7-21-12)22-15(20)9-6-4-3-5-8(9)14(18)19/h3-6,10-13,16H,7H2,1-2H3,(H,18,19)/t10-,11-,12+,13-,16-/m1/s1
InChIKeyBNGNVNVEWXCOJP-GUYIQFIESA-N
XLogP1.19
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 167745304
(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane
CID 101127715
(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
CID 102341059
2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid
CID 101131696
[(1R,2S,6R,8S,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methylbenzenesulfonate
CID 100909035
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
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
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2O[C@H]3[C@H](OC[C@H]3OC(=O)c3ccccc3C(=O)O)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is BNGNVNVEWXCOJP-GUYIQFIESA-N. The full InChI is InChI=1S/C17H18O8/c1-17(2)24-13-12-11(23-16(13)25-17)10(7-21-12)22-15(20)9-6-4-3-5-8(9)14(18)19/h3-6,10-13,16H,7H2,1-2H3,(H,18,19)/t10-,11-,12+,13-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 350.32 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11152284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).