[(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate

C29H26O7 — CID 155567696

IUPAC[(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate
SMILESCOc1ccc2c(c1)C[C@H]1[C@@H](OC(=O)c3ccccc3)[C@H](O)C(COC(=O)c3ccccc3)=C[C@H]1O2
InChIInChI=1S/C29H26O7/c1-33-22-12-13-24-20(14-22)15-23-25(35-24)16-21(17-34-28(31)18-8-4-2-5-9-18)26(30)27(23)36-29(32)19-10-6-3-7-11-19/h2-14,16,23,25-27,30H,15,17H2,1H3/t23-,25-,26-,27-/m1/s1
InChIKeyNCNZUIZIXIAEKJ-MIRJVGOZSA-N
MW486.52 g/mol
LogP4.00
Rot. Bonds6

About [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate

[(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate (PubChem CID 155567696) has the molecular formula C29H26O7 and a molecular weight of 486.52 g/mol. Its IUPAC name is [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate
PubChem CID155567696
Molecular FormulaC29H26O7
Molecular Weight486.52 g/mol
Exact Mass486.17
IUPAC Name[(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate
SMILESCOc1ccc2c(c1)C[C@H]1[C@@H](OC(=O)c3ccccc3)[C@H](O)C(COC(=O)c3ccccc3)=C[C@H]1O2
InChIInChI=1S/C29H26O7/c1-33-22-12-13-24-20(14-22)15-23-25(35-24)16-21(17-34-28(31)18-8-4-2-5-9-18)26(30)27(23)36-29(32)19-10-6-3-7-11-19/h2-14,16,23,25-27,30H,15,17H2,1H3/t23-,25-,26-,27-/m1/s1
InChIKeyNCNZUIZIXIAEKJ-MIRJVGOZSA-N
XLogP4.00
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
CID 51693964
[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate
CID 71818348
(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
CID 72666659
2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)acetamide
CID 121345070
[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
CID 102584787
N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxyacetamide
CID 92757032
(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
CID 14890279
(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methanol
CID 23244646
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
6-methoxy-N-phenyl-N-propan-2-ylnaphthalene-2-carboxamide;hydrate
CID 110169848
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]naphthalene-2-carboxamide
CID 92760795
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate?
The IUPAC name of [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate (CID 155567696) is [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate.
What is the SMILES notation for [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate?
The canonical SMILES for [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate is COc1ccc2c(c1)C[C@H]1[C@@H](OC(=O)c3ccccc3)[C@H](O)C(COC(=O)c3ccccc3)=C[C@H]1O2.
What is the InChIKey of [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate?
The InChIKey is NCNZUIZIXIAEKJ-MIRJVGOZSA-N. The full InChI is InChI=1S/C29H26O7/c1-33-22-12-13-24-20(14-22)15-23-25(35-24)16-21(17-34-28(31)18-8-4-2-5-9-18)26(30)27(23)36-29(32)19-10-6-3-7-11-19/h2-14,16,23,25-27,30H,15,17H2,1H3/t23-,25-,26-,27-/m1/s1.
What are the key properties of [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate?
[(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate has a molecular weight of 486.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate is sourced from PubChem (CID 155567696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).