1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one

C48H44O11 — CID 46915997

IUPAC1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one
SMILESCOc1cc2oc3c([C@@H]4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c(O)cc(O)c3c(=O)c2cc1O
InChIInChI=1S/C48H44O11/c1-53-39-24-38-34(22-35(39)49)43(52)41-36(50)23-37(51)42(45(41)58-38)46-48(57-28-33-20-12-5-13-21-33)47(56-27-32-18-10-4-11-19-32)44(55-26-31-16-8-3-9-17-31)40(59-46)29-54-25-30-14-6-2-7-15-30/h2-24,40,44,46-51H,25-29H2,1H3/t40-,44-,46+,47+,48+/m1/s1
InChIKeyNTLSPSRGHHYVPY-VKNHHUHESA-N
MW796.87 g/mol
LogP8.48
Rot. Bonds15

About 1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one

1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one (PubChem CID 46915997) has the molecular formula C48H44O11 and a molecular weight of 796.87 g/mol. Its IUPAC name is 1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one.

Molecular Properties

Compound Name1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one
PubChem CID46915997
Molecular FormulaC48H44O11
Molecular Weight796.87 g/mol
Exact Mass796.29
IUPAC Name1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one
SMILESCOc1cc2oc3c([C@@H]4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c(O)cc(O)c3c(=O)c2cc1O
InChIInChI=1S/C48H44O11/c1-53-39-24-38-34(22-35(39)49)43(52)41-36(50)23-37(51)42(45(41)58-38)46-48(57-28-33-20-12-5-13-21-33)47(56-27-32-18-10-4-11-19-32)44(55-26-31-16-8-3-9-17-31)40(59-46)29-54-25-30-14-6-2-7-15-30/h2-24,40,44,46-51H,25-29H2,1H3/t40-,44-,46+,47+,48+/m1/s1
InChIKeyNTLSPSRGHHYVPY-VKNHHUHESA-N
XLogP8.48
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.87
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
CID 123443570
1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
CID 134839570
4-methoxy-7-phenyl-9-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]furo[3,2-g]chromen-5-one
CID 10581269
[7-methoxy-4-oxo-2-(4-phenylmethoxyphenyl)-6-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]chromen-5-yl] benzoate
CID 71725630
2-[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]naphthalen-2-yl]acetic acid
CID 67287387
3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 101120435
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
6-hydroxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzo[a]anthracene-7,12-dione
CID 102502798
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one?
The IUPAC name of 1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one (CID 46915997) is 1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one.
What is the SMILES notation for 1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one?
The canonical SMILES for 1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one is COc1cc2oc3c([C@@H]4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c(O)cc(O)c3c(=O)c2cc1O.
What is the InChIKey of 1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one?
The InChIKey is NTLSPSRGHHYVPY-VKNHHUHESA-N. The full InChI is InChI=1S/C48H44O11/c1-53-39-24-38-34(22-35(39)49)43(52)41-36(50)23-37(51)42(45(41)58-38)46-48(57-28-33-20-12-5-13-21-33)47(56-27-32-18-10-4-11-19-32)44(55-26-31-16-8-3-9-17-31)40(59-46)29-54-25-30-14-6-2-7-15-30/h2-24,40,44,46-51H,25-29H2,1H3/t40-,44-,46+,47+,48+/m1/s1.
What are the key properties of 1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one?
1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one has a molecular weight of 796.87 g/mol, XLogP of 8.48, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one is sourced from PubChem (CID 46915997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).