[(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate

C27H25BrO8 — CID 164669923

IUPAC[(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate
SMILESCC(=O)Oc1c([C@H]2C[C@@H](OC(C)=O)[C@H](OCc3ccccc3)C(C)O2)ccc2c1C(=O)C=C(Br)C2=O
InChIInChI=1S/C27H25BrO8/c1-14-26(33-13-17-7-5-4-6-8-17)23(35-15(2)29)12-22(34-14)18-9-10-19-24(27(18)36-16(3)30)21(31)11-20(28)25(19)32/h4-11,14,22-23,26H,12-13H2,1-3H3/t14?,22-,23-,26-/m1/s1
InChIKeyLPRJHWXEPWFGQV-WGGGDYLXSA-N
MW557.39 g/mol
LogP4.64
Rot. Bonds6

About [(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate

[(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate (PubChem CID 164669923) has the molecular formula C27H25BrO8 and a molecular weight of 557.39 g/mol. Its IUPAC name is [(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate
PubChem CID164669923
Molecular FormulaC27H25BrO8
Molecular Weight557.39 g/mol
Exact Mass556.07
IUPAC Name[(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate
SMILESCC(=O)Oc1c([C@H]2C[C@@H](OC(C)=O)[C@H](OCc3ccccc3)C(C)O2)ccc2c1C(=O)C=C(Br)C2=O
InChIInChI=1S/C27H25BrO8/c1-14-26(33-13-17-7-5-4-6-8-17)23(35-15(2)29)12-22(34-14)18-9-10-19-24(27(18)36-16(3)30)21(31)11-20(28)25(19)32/h4-11,14,22-23,26H,12-13H2,1-3H3/t14?,22-,23-,26-/m1/s1
InChIKeyLPRJHWXEPWFGQV-WGGGDYLXSA-N
XLogP4.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
3-(benzenesulfonyl)-4-methoxy-5-[(2R,4R,5R,6R)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]-3H-2-benzofuran-1-one
CID 11763433
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
(5S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-ol
CID 126612131
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(3R,5R,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018956

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate?
The IUPAC name of [(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate (CID 164669923) is [(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate.
What is the SMILES notation for [(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate?
The canonical SMILES for [(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate is CC(=O)Oc1c([C@H]2C[C@@H](OC(C)=O)[C@H](OCc3ccccc3)C(C)O2)ccc2c1C(=O)C=C(Br)C2=O.
What is the InChIKey of [(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate?
The InChIKey is LPRJHWXEPWFGQV-WGGGDYLXSA-N. The full InChI is InChI=1S/C27H25BrO8/c1-14-26(33-13-17-7-5-4-6-8-17)23(35-15(2)29)12-22(34-14)18-9-10-19-24(27(18)36-16(3)30)21(31)11-20(28)25(19)32/h4-11,14,22-23,26H,12-13H2,1-3H3/t14?,22-,23-,26-/m1/s1.
What are the key properties of [(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate?
[(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate has a molecular weight of 557.39 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-6-(1-acetyloxy-6-bromo-5,8-dioxonaphthalen-2-yl)-2-methyl-3-phenylmethoxyoxan-4-yl] acetate is sourced from PubChem (CID 164669923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).