[(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate

C28H24O7 — CID 162885031

IUPAC[(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate
SMILESO=C(OC[C@]12C=C[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]1Cc1cc(O)ccc1O2)c1ccccc1
InChIInChI=1S/C28H24O7/c29-21-11-12-23-20(15-21)16-22-25(30)24(34-27(32)19-9-5-2-6-10-19)13-14-28(22,35-23)17-33-26(31)18-7-3-1-4-8-18/h1-15,22,24-25,29-30H,16-17H2/t22-,24-,25+,28-/m1/s1
InChIKeyHWPZTWAKYXOVBI-KEHCTXMOSA-N
MW472.49 g/mol
LogP3.70
Rot. Bonds5

About [(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate

[(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate (PubChem CID 162885031) has the molecular formula C28H24O7 and a molecular weight of 472.49 g/mol. Its IUPAC name is [(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate
PubChem CID162885031
Molecular FormulaC28H24O7
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC Name[(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate
SMILESO=C(OC[C@]12C=C[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]1Cc1cc(O)ccc1O2)c1ccccc1
InChIInChI=1S/C28H24O7/c29-21-11-12-23-20(15-21)16-22-25(30)24(34-27(32)19-9-5-2-6-10-19)13-14-28(22,35-23)17-33-26(31)18-7-3-1-4-8-18/h1-15,22,24-25,29-30H,16-17H2/t22-,24-,25+,28-/m1/s1
InChIKeyHWPZTWAKYXOVBI-KEHCTXMOSA-N
XLogP3.70
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate?
The IUPAC name of [(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate (CID 162885031) is [(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate.
What is the SMILES notation for [(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate?
The canonical SMILES for [(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate is O=C(OC[C@]12C=C[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]1Cc1cc(O)ccc1O2)c1ccccc1.
What is the InChIKey of [(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate?
The InChIKey is HWPZTWAKYXOVBI-KEHCTXMOSA-N. The full InChI is InChI=1S/C28H24O7/c29-21-11-12-23-20(15-21)16-22-25(30)24(34-27(32)19-9-5-2-6-10-19)13-14-28(22,35-23)17-33-26(31)18-7-3-1-4-8-18/h1-15,22,24-25,29-30H,16-17H2/t22-,24-,25+,28-/m1/s1.
What are the key properties of [(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate?
[(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate has a molecular weight of 472.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aS,9aR)-2-benzoyloxy-1,7-dihydroxy-1,2,9,9a-tetrahydroxanthen-4a-yl]methyl benzoate is sourced from PubChem (CID 162885031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).