(1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one

C36H33BrO7 — CID 102237097

IUPAC(1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one
SMILESCOc1c(Br)cc(OCc2ccccc2)c2c(=O)c3c(oc12)[C@H](OCc1ccccc1)CC[C@H]3OCOCc1ccccc1
InChIInChI=1S/C36H33BrO7/c1-39-34-27(37)19-30(42-22-26-15-9-4-10-16-26)32-33(38)31-28(43-23-40-20-24-11-5-2-6-12-24)17-18-29(35(31)44-36(32)34)41-21-25-13-7-3-8-14-25/h2-16,19,28-29H,17-18,20-23H2,1H3/t28-,29-/m1/s1
InChIKeyIMVSRRSZKKBNRH-FQLXRVMXSA-N
MW657.56 g/mol
LogP8.43
Rot. Bonds12

About (1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one

(1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one (PubChem CID 102237097) has the molecular formula C36H33BrO7 and a molecular weight of 657.56 g/mol. Its IUPAC name is (1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one.

Molecular Properties

Compound Name(1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one
PubChem CID102237097
Molecular FormulaC36H33BrO7
Molecular Weight657.56 g/mol
Exact Mass656.14
IUPAC Name(1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one
SMILESCOc1c(Br)cc(OCc2ccccc2)c2c(=O)c3c(oc12)[C@H](OCc1ccccc1)CC[C@H]3OCOCc1ccccc1
InChIInChI=1S/C36H33BrO7/c1-39-34-27(37)19-30(42-22-26-15-9-4-10-16-26)32-33(38)31-28(43-23-40-20-24-11-5-2-6-12-24)17-18-29(35(31)44-36(32)34)41-21-25-13-7-3-8-14-25/h2-16,19,28-29H,17-18,20-23H2,1H3/t28-,29-/m1/s1
InChIKeyIMVSRRSZKKBNRH-FQLXRVMXSA-N
XLogP8.43
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.56
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7,8-dimethoxy-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 178187643
[7,8-dimethoxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-oxochromen-3-yl] hypobromite
CID 68975076
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158061300
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
6,7-dimethoxy-5-phenylmethoxy-1-benzofuran-3-one
CID 86192191
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
2-(hydroxymethyl)-6-methoxy-7-phenylmethoxychromen-4-one
CID 126484702
2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077153
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657742
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one
CID 174322334
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one?
The IUPAC name of (1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one (CID 102237097) is (1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one.
What is the SMILES notation for (1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one?
The canonical SMILES for (1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one is COc1c(Br)cc(OCc2ccccc2)c2c(=O)c3c(oc12)[C@H](OCc1ccccc1)CC[C@H]3OCOCc1ccccc1.
What is the InChIKey of (1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one?
The InChIKey is IMVSRRSZKKBNRH-FQLXRVMXSA-N. The full InChI is InChI=1S/C36H33BrO7/c1-39-34-27(37)19-30(42-22-26-15-9-4-10-16-26)32-33(38)31-28(43-23-40-20-24-11-5-2-6-12-24)17-18-29(35(31)44-36(32)34)41-21-25-13-7-3-8-14-25/h2-16,19,28-29H,17-18,20-23H2,1H3/t28-,29-/m1/s1.
What are the key properties of (1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one?
(1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one has a molecular weight of 657.56 g/mol, XLogP of 8.43, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-6-bromo-5-methoxy-4,8-bis(phenylmethoxy)-1-(phenylmethoxymethoxy)-1,2,3,4-tetrahydroxanthen-9-one is sourced from PubChem (CID 102237097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).