(4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one

C18H19BrO7 — CID 134955869

IUPAC(4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one
SMILESCOc1cc([C@H]2OC(=O)C[C@H]2O)c(OC)c2c(OC)cc(Br)c(OC)c12
InChIInChI=1S/C18H19BrO7/c1-22-11-5-8(16-10(20)7-13(21)26-16)17(24-3)14-12(23-2)6-9(19)18(25-4)15(11)14/h5-6,10,16,20H,7H2,1-4H3/t10-,16-/m1/s1
InChIKeyGLABCBGAFDPOTJ-QLJPJBMISA-N
MW427.25 g/mol
LogP2.99
Rot. Bonds5

About (4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one

(4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one (PubChem CID 134955869) has the molecular formula C18H19BrO7 and a molecular weight of 427.25 g/mol. Its IUPAC name is (4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one
PubChem CID134955869
Molecular FormulaC18H19BrO7
Molecular Weight427.25 g/mol
Exact Mass426.03
IUPAC Name(4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one
SMILESCOc1cc([C@H]2OC(=O)C[C@H]2O)c(OC)c2c(OC)cc(Br)c(OC)c12
InChIInChI=1S/C18H19BrO7/c1-22-11-5-8(16-10(20)7-13(21)26-16)17(24-3)14-12(23-2)6-9(19)18(25-4)15(11)14/h5-6,10,16,20H,7H2,1-4H3/t10-,16-/m1/s1
InChIKeyGLABCBGAFDPOTJ-QLJPJBMISA-N
XLogP2.99
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R,5R)-4-hydroxy-5-(1,4,5,8-tetramethoxynaphthalen-2-yl)oxolan-2-one
CID 154707005
(4R,5R)-4-hydroxy-5-(1,4,5-trimethoxynaphthalen-2-yl)oxolan-2-one
CID 11267116
(2S,3R)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034964
(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034967
2-bromo-1,4,5,7,8-pentamethoxynaphthalene
CID 139206863
(4R,5S)-4-hydroxy-5-[(3,4,5-trimethoxyphenyl)methoxymethyl]oxolan-2-one
CID 141278370
(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 97034788
(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one
CID 1107516
6-bromo-5,8-dimethoxynaphthalen-1-ol
CID 15489720
(11R,15R,17R)-2,4,5,9-tetramethoxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-13-one
CID 56590221
4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
CID 72785168
(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
CID 139193326

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one?
The IUPAC name of (4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one (CID 134955869) is (4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one.
What is the SMILES notation for (4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one?
The canonical SMILES for (4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one is COc1cc([C@H]2OC(=O)C[C@H]2O)c(OC)c2c(OC)cc(Br)c(OC)c12.
What is the InChIKey of (4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one?
The InChIKey is GLABCBGAFDPOTJ-QLJPJBMISA-N. The full InChI is InChI=1S/C18H19BrO7/c1-22-11-5-8(16-10(20)7-13(21)26-16)17(24-3)14-12(23-2)6-9(19)18(25-4)15(11)14/h5-6,10,16,20H,7H2,1-4H3/t10-,16-/m1/s1.
What are the key properties of (4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one?
(4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one has a molecular weight of 427.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(6-bromo-1,4,5,8-tetramethoxynaphthalen-2-yl)-4-hydroxyoxolan-2-one is sourced from PubChem (CID 134955869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).