[(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate

C27H30O8 — CID 101412436

IUPAC[(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](OC(=O)c3ccccc3)C=C(COC(=O)c3ccccc3)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C27H30O8/c1-26(30-3)27(2,31-4)35-23-21(33-25(29)20-13-9-6-10-14-20)15-18(16-22(23)34-26)17-32-24(28)19-11-7-5-8-12-19/h5-15,21-23H,16-17H2,1-4H3/t21-,22+,23+,26-,27-/m0/s1
InChIKeyPBONTOIHMPZAHX-ACBNEUFFSA-N
MW482.53 g/mol
LogP3.91
Rot. Bonds7

About [(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate

[(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate (PubChem CID 101412436) has the molecular formula C27H30O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is [(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate
PubChem CID101412436
Molecular FormulaC27H30O8
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Name[(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate
SMILESCO[C@@]1(C)O[C@@H]2[C@@H](OC(=O)c3ccccc3)C=C(COC(=O)c3ccccc3)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C27H30O8/c1-26(30-3)27(2,31-4)35-23-21(33-25(29)20-13-9-6-10-14-20)15-18(16-22(23)34-26)17-32-24(28)19-11-7-5-8-12-19/h5-15,21-23H,16-17H2,1-4H3/t21-,22+,23+,26-,27-/m0/s1
InChIKeyPBONTOIHMPZAHX-ACBNEUFFSA-N
XLogP3.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 156587407
[(1R,3S,5S,6S,8S,10R,12R,13R)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-9-(trifluoromethylsulfonyloxy)-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 71313945
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 23379220
[(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101374037
[(2R,3R,4S,5S,6S)-6-[[(4aR,5R,7S,8R,8aS)-2,3,7-trimethoxy-2,3-dimethyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101374038
[(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,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
[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
CID 51693964
[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
CID 11567702
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
[(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 [(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate (CID 101412436) is [(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate is CO[C@@]1(C)O[C@@H]2[C@@H](OC(=O)c3ccccc3)C=C(COC(=O)c3ccccc3)C[C@H]2O[C@]1(C)OC.
What is the InChIKey of [(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate?
The InChIKey is PBONTOIHMPZAHX-ACBNEUFFSA-N. The full InChI is InChI=1S/C27H30O8/c1-26(30-3)27(2,31-4)35-23-21(33-25(29)20-13-9-6-10-14-20)15-18(16-22(23)34-26)17-32-24(28)19-11-7-5-8-12-19/h5-15,21-23H,16-17H2,1-4H3/t21-,22+,23+,26-,27-/m0/s1.
What are the key properties of [(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate?
[(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate has a molecular weight of 482.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4aS,5S,8aR)-5-benzoyloxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methyl benzoate is sourced from PubChem (CID 101412436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).