[(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

C26H28O8 — CID 101174582

IUPAC[(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
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C26H28O8/c1-25(2)31-19-17(29-23(27)15-11-7-5-8-12-15)18(30-24(28)16-13-9-6-10-14-16)20-22(21(19)33-25)34-26(3,4)32-20/h5-14,17-22H,1-4H3/t17-,18-,19-,20+,21-,22-/m1/s1
InChIKeyLKUQYXYEYUYVGD-WHVWYTALSA-N
MW468.50 g/mol
LogP3.49
Rot. Bonds4

About [(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

[(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 (PubChem CID 101174582) has the molecular formula C26H28O8 and a molecular weight of 468.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101174582
Molecular FormulaC26H28O8
Molecular Weight468.50 g/mol
Exact Mass468.18
IUPAC Name[(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
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C26H28O8/c1-25(2)31-19-17(29-23(27)15-11-7-5-8-12-15)18(30-24(28)16-13-9-6-10-14-16)20-22(21(19)33-25)34-26(3,4)32-20/h5-14,17-22H,1-4H3/t17-,18-,19-,20+,21-,22-/m1/s1
InChIKeyLKUQYXYEYUYVGD-WHVWYTALSA-N
XLogP3.49
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(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
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 11392114
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
[(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,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 26470268
[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
CID 11567702
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 51441818
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@H]3[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(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?
The InChIKey is LKUQYXYEYUYVGD-WHVWYTALSA-N. The full InChI is InChI=1S/C26H28O8/c1-25(2)31-19-17(29-23(27)15-11-7-5-8-12-15)18(30-24(28)16-13-9-6-10-14-16)20-22(21(19)33-25)34-26(3,4)32-20/h5-14,17-22H,1-4H3/t17-,18-,19-,20+,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 468.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101174582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).