[(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate

C23H22O8 — CID 148616243

IUPAC[(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@]3(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)[C@@]3(O)[C@H]2O1
InChIInChI=1S/C23H22O8/c1-21(2)29-16-19(30-21)31-22(13-27-17(24)14-9-5-3-6-10-14)20(23(16,22)26)28-18(25)15-11-7-4-8-12-15/h3-12,16,19-20,26H,13H2,1-2H3/t16-,19-,20?,22+,23-/m0/s1
InChIKeyNFIXMVMATPHMOL-QCYVORNNSA-N
MW426.42 g/mol
LogP2.06
Rot. Bonds5

About [(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate

[(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate (PubChem CID 148616243) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate
PubChem CID148616243
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name[(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@]3(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)[C@@]3(O)[C@H]2O1
InChIInChI=1S/C23H22O8/c1-21(2)29-16-19(30-21)31-22(13-27-17(24)14-9-5-3-6-10-14)20(23(16,22)26)28-18(25)15-11-7-4-8-12-15/h3-12,16,19-20,26H,13H2,1-2H3/t16-,19-,20?,22+,23-/m0/s1
InChIKeyNFIXMVMATPHMOL-QCYVORNNSA-N
XLogP2.06
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate with MolForge

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Related Compounds

(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588
[(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 91433170
[(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
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate
CID 16741796
[(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate
CID 11704201
[(3aS,6R,6aS)-4-benzoyloxy-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl benzoate
CID 71818761
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
(1-methylcyclopropyl)methyl benzoate
CID 10465127

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate?
The IUPAC name of [(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate (CID 148616243) is [(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate.
What is the SMILES notation for [(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate?
The canonical SMILES for [(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate is CC1(C)O[C@H]2O[C@]3(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)[C@@]3(O)[C@H]2O1.
What is the InChIKey of [(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate?
The InChIKey is NFIXMVMATPHMOL-QCYVORNNSA-N. The full InChI is InChI=1S/C23H22O8/c1-21(2)29-16-19(30-21)31-22(13-27-17(24)14-9-5-3-6-10-14)20(23(16,22)26)28-18(25)15-11-7-4-8-12-15/h3-12,16,19-20,26H,13H2,1-2H3/t16-,19-,20?,22+,23-/m0/s1.
What are the key properties of [(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate?
[(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate has a molecular weight of 426.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate is sourced from PubChem (CID 148616243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).